Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4367
- Core Entity Id
- 8041
- Source Entity Count
- 1
- Preferred Name
- 3-ethyl-2-methyl-1,3-hexadiene
- Name En
- Pubchem Id
- 5365710
- Smiles Canonical
- CCC=C(CC)C(=C)C
- Molecular Formula
- C9H16
- Molecular Weight
- 124.2270
- Inchikey
- ICVZMTIGTXBIHI-VQHVLOKHSA-N
- Inchi
- InChI=1S/C9H16/c1-5-7-9(6-2)8(3)4/h7H,3,5-6H2,1-2,4H3/b9-7+
- Isomeric Smiles
- CC/C=C(\CC)/C(=C)C
- Cas Id
- 61142-36-7
- Ob Score
- 45.4160
- Mol Logp
- 3.3089
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Ethyl-2-Methyl-1,3-Hexadiene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-ETHYL-2-METHYL-1,3-HEXADIENE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Ethyl-2-Methyl-1,3-Hexadiene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-ethyl 2-methyl-1,3-hexadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-ethyl-2-methyl-1,3-hexadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-ethyl-2-methyl-1,3-hexadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3e)3-ethyl-2-methyl-1,3-hexadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
(3e)3-ethyl-2-methyl-1,3-hexadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Hexadiene, 3-ethyl-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Hexadiene, 3-ethyl-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-ETHYL-2-METHYLHEXA-1,3-DIENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-ETHYL-2-METHYLHEXA-1,3-DIENE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-ethyl-2-methyl-1,3- hexadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-ethyl-2-methyl-1,3- hexadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
61142-36-7
Role
alias
Source
HERB_v2
Preferred
No
Name
61142-36-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
ICVZMTIGTXBIHI-VQHVLOKHSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
ICVZMTIGTXBIHI-VQHVLOKHSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0031057
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0031057
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-ethyl 2-methyl-1,3-hexadiene(3e)3-ethyl-2-methyl-1,3-hexadiene1,3-Hexadiene, 3-ethyl-2-methyl-3-ETHYL-2-METHYLHEXA-1,3-DIENE3-ethyl-2-methyl-1,3- hexadiene61142-36-7ICVZMTIGTXBIHI-VQHVLOKHSA-Nstarbld0031057
Cross References
Trusted external identifiers retained for this final record.
Cas
61142-36-7
Herb
HBIN008520HBIN008521
Npass
NPC249050
Tcmid
41004
Tcmsp
MOL004603
Sym Map
SMIT06493
Tcm Id
8133
Pub Chem
5365710
Tcmbank
TCMBANKIN060699
Etcm Ingredient
3-ETHYL-2-METHYL-1,3-HEXADIENE
Itcmdb Generated
ITX-INGREDIENT-BD4C3B103296
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H16/c1-5-7-9(6-2)8(3)4/h7H,3,5-6H2,1-2,4H3/b9-7+
Mol Wt
124.227
Cas Id
61142-36-7
Smiles
CCC=C(CC)C(=C)C
Mol Log P
3.308900000000002
Version
v1,v2
In Ch Ikey
ICVZMTIGTXBIHI-VQHVLOKHSA-N
Ob Score
45.41645.416117
Suppress
0
Num Hdonors
0
Drug Likeness
0.506
Num Hacceptors
0
Isomeric Smiles
CC/C=C(\CC)/C(=C)C
Molecule Weight
124.25
Canonical Smiles
CCC=C(CC)C(=C)C
Herb Alias Names
1,3-Hexadiene, 3-ethyl-2-methyl-61142-36-73-ETHYL-2-METHYLHEXA-1,3-DIENEstarbld0031057ICVZMTIGTXBIHI-VQHVLOKHSA-N3-ethyl-2-methyl-1,3- hexadiene(3e)3-ethyl-2-methyl-1,3-hexadiene(3E)-3-Ethyl-2-methyl-1,3-hexadiene
Molecular Weight
124.130
Molecular Weight
124.22
Molecular Formula
C9H16
Molecular Formula
C9H16
Molecular Formula
C9H16
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.107
Quantitative Estimate Of Drug Likeness（Qed）
0.506