Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4717
- Core Entity Id
- 8433
- Source Entity Count
- 1
- Preferred Name
- 3-methylhex-2-ene
- Name En
- Pubchem Id
- 25402
- Smiles Canonical
- CCCC(=CC)C
- Molecular Formula
- C7H13+
- Molecular Weight
- 97.1810
- Inchikey
- VHFXRIUFOPHBCE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H13/c1-4-6-7(3)5-2/h5H,1,4,6H2,2-3H3/q+1
- Isomeric Smiles
- CC=C(C)CC[CH2+]
- Cas Id
- 20710-38-7
- Ob Score
- 36.7477
- Mol Logp
- 2.5669
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methylhex-2-Ene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-methylhex-2-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methylhex-2-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methylhex-2-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-3-Methyl-2-hexene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-Hexene, 3-methyl
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-Methyl-2-hexene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-methylhex-2-ene
Role
alias
Source
TCMBank
Preferred
No
Name
17618-77-8
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hexene, 3-methyl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
20710-38-7
Role
alias
Source
TCMBank
Preferred
No
Name
3-METHYL-2-HEXENE
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-trans-2-hexene
Role
alias
Source
TCMBank
Preferred
No
Name
NSC73931
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-3-Methyl-2-hexene(E)-2-Hexene, 3-methyl(E)-3-Methyl-2-hexene(E)-3-methylhex-2-ene17618-77-82-Hexene, 3-methyl-, (E)-20710-38-73-METHYL-2-HEXENE3-Methyl-trans-2-hexeneNSC73931
Cross References
Trusted external identifiers retained for this final record.
Cas
20710-38-7
Herb
HBIN008946
Tcmsp
MOL012313
Sym Map
SMIT13084
Pub Chem
25402535266091234108
Tcmbank
TCMBANKIN014913
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H13/c1-4-6-7(3)5-2/h5H,1,4,6H2,2-3H3/q+1
Mol Wt
97.181
Cas Id
20710-38-7
Smiles
CCCC(=CC)C
Mol Log P
2.566890000000001
Version
v1,v2
In Ch Ikey
VHFXRIUFOPHBCE-UHFFFAOYSA-N
Ob Score
36.74768636.7476862736.748
Suppress
0
Num Hdonors
0
Drug Likeness
0.367
Num Hacceptors
0
Isomeric Smiles
CC=C(C)CC[CH2+]
Molecule Weight
98.21
Canonical Smiles
CC=C(C)CC[CH2+]
Molecular Weight
98.19
Molecular Formula
C7H14
Molecular Formula
C7H13+
Num Rotatable Bonds
2