Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 789
- Core Entity Id
- 4071
- Source Entity Count
- 1
- Preferred Name
- 2,4-dodecadienal
- Name En
- Pubchem Id
- 5367530
- Smiles Canonical
- CCCCCCCC=CC=CC=O
- Molecular Formula
- C12H20O
- Molecular Weight
- 180.2910
- Inchikey
- QKTZBZWNADPFOL-BNFZFUHLSA-N
- Inchi
- InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3/b9-8+,11-10+
- Isomeric Smiles
- CCCCCCC/C=C/C=C/C=O
- Cas Id
- 21662-16-8
- Ob Score
- 17.7926
- Mol Logp
- 3.6582
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-Dodecadienal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4-Dodecadienal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4-Dodecadienal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4-dodecadienal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-dodecadienal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2E,4E)-2,4-Dodecadienal
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,4E)-2,4-Dodecadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-2,4-Dodecadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E)-Dodeca-2,4-dienal
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,4E)-Dodeca-2,4-dienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-Dodeca-2,4-dienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-2,4-Dodecadien-1-al
Role
alias
Source
TCMBank
Preferred
No
Name
(E,E)-2,4-Dodecadien-1-al
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-2,4-Dodecadien-1-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E)-2,4-dodecadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-2,4-dodecadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(trans,trans)-2,4-Dodecadienal
Role
alias
Source
TCMBank
Preferred
No
Name
00301_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-DODECADIENAL(E,E)
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Dodecadien-1-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dodecadien-1-al
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dodecadienal, (2E,4E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dodecadienal, (2E,4E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dodecadienal, (2E,4E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Dodecadienal, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dodecadienal, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dodecadienal, trans,trans-
Role
alias
Source
TCMBank
Preferred
No
Name
21662-16-8
Role
alias
Source
HERB_v2
Preferred
No
Name
21662-16-8
Role
alias
Source
TCMBank
Preferred
No
Name
21662-16-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 244-517-1
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3670
Role
alias
Source
TCMBank
Preferred
No
Name
Trans,trans-2,4-dodecadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans,trans-2,4-dodecadienal
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,4E)-2,4-Dodecadienal(2E,4E)-Dodeca-2,4-dienal(E,E)-2,4-Dodecadien-1-al(E,E)-2,4-dodecadienal(trans,trans)-2,4-Dodecadienal00301_FLUKA2,4-DODECADIENAL(E,E)2,4-Dodecadien-1-al2,4-Dodecadienal, (2E,4E)-2,4-Dodecadienal, (E,E)-2,4-Dodecadienal, trans,trans-21662-16-8EINECS 244-517-1FEMA No. 3670Trans,trans-2,4-dodecadienal
Cross References
Trusted external identifiers retained for this final record.
Cas
21662-16-8
Herb
HBIN004371
Tcmsp
MOL004585
Sym Map
SMIT06475
Pub Chem
5367530
Tcmbank
TCMBANKIN017885
Etcm Ingredient
2,4-Dodecadienal
Itcmdb Generated
ITX-INGREDIENT-3629C42892FF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3/b9-8+,11-10+
Mol Wt
180.291
Cas Id
21662-16-8
Smiles
CCCCCCCC=CC=CC=O
Mol Log P
3.658200000000003
Version
v1,v2
In Ch Ikey
QKTZBZWNADPFOL-BNFZFUHLSA-N
Ob Score
17.7926239517.79262417.793
Suppress
0
Num Hdonors
0
Drug Likeness
0.241
Num Hacceptors
1
Isomeric Smiles
CCCCCCC/C=C/C=C/C=O
Molecule Weight
180.32
Canonical Smiles
CCCCCCCC=CC=CC=O
Herb Alias Names
21662-16-8(E,E)-2,4-dodecadienal(2E,4E)-Dodeca-2,4-dienalTrans,trans-2,4-dodecadienal(2E,4E)-2,4-Dodecadienal(E,E)-2,4-Dodecadien-1-al2,4-Dodecadienal, (E,E)-2,4-Dodecadienal, (2E,4E)-2,4-Dodecadien-1-al
Molecular Weight
180.150
Molecular Weight
180.29
Molecular Formula
C12H20O
Molecular Formula
C12H20O
Molecular Formula
C12H20O
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.792
Quantitative Estimate Of Drug Likeness（Qed）
0.316