Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 8Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 523
- Core Entity Id
- 3775
- Source Entity Count
- 1
- Preferred Name
- 2,3-dimethyl-1-pentene
- Name En
- Pubchem Id
- 18851
- Smiles Canonical
- CCC(C)C(=C)C
- Molecular Formula
- C7H14
- Molecular Weight
- 98.1890
- Inchikey
- LIMAEKMEXJTSNI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H14/c1-5-7(4)6(2)3/h7H,2,5H2,1,3-4H3
- Isomeric Smiles
- CCC(C)C(=C)C
- Cas Id
- 3404-72-6
- Ob Score
- 32.0780
- Mol Logp
- 2.6086
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dimethyl-1-Pentene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3-Dimethyl-1-Pentene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-dimethyl-1-pentene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dimethyl-1-pentene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-dimethyl-1-pentene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-dimethyl-1-pentene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Pentene, 2,3-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Pentene, 2,3-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dimethylpent-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dimethylpent-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
3404-72-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3404-72-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10863168
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10863168
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 222-285-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 222-285-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00027075
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00027075
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 74134
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC74134
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Pentene, 2,3-dimethyl-2,3-Dimethylpent-1-ene3404-72-6DTXSID10863168EINECS 222-285-2MFCD00027075NSC 74134NSC74134
Cross References
Trusted external identifiers retained for this final record.
Cas
3404-72-6
Herb
HBIN004061
Tcmsp
MOL005992
Sym Map
SMIT07673
Pub Chem
18851
Tcmbank
TCMBANKIN035301
Etcm Ingredient
2,3-dimethyl-1-pentene
Itcmdb Generated
ITX-INGREDIENT-C61222FBCA87
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H14/c1-5-7(4)6(2)3/h7H,2,5H2,1,3-4H3
Mol Wt
98.189
Cas Id
3404-72-6
Smiles
CCC(C)C(=C)C
Mol Log P
2.608600000000001
Version
v1,v2
In Ch Ikey
LIMAEKMEXJTSNI-UHFFFAOYSA-N
Ob Score
32.07832.0782006832.078201
Suppress
0
Num Hdonors
0
Drug Likeness
0.466
Num Hacceptors
0
Isomeric Smiles
CCC(C)C(=C)C
Molecule Weight
98.21
Canonical Smiles
CCC(C)C(=C)C
Herb Alias Names
3404-72-62,3-Dimethylpent-1-ene1-Pentene, 2,3-dimethyl-NSC74134EINECS 222-285-2MFCD000270752,3-dimethyl-pent-1-eneDTXSID10863168NSC 74134
Molecular Weight
98.110
Molecular Weight
98.19
Molecular Formula
C7H14
Molecular Formula
C7H14
Molecular Formula
C7H14
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.068
Quantitative Estimate Of Drug Likeness（Qed）
0.466