Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 3Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4716
- Core Entity Id
- 8432
- Source Entity Count
- 1
- Preferred Name
- 3-methylheptane
- Name En
- Pubchem Id
- 11519
- Smiles Canonical
- CCCCC(C)CC
- Molecular Formula
- C8H18
- Molecular Weight
- 114.2320
- Inchikey
- LAIUFBWHERIJIH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
- Isomeric Smiles
- CCCCC(C)CC
- Cas Id
- 589-81-1
- Ob Score
- 36.6130
- Mol Logp
- 3.2227
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methyl-Heptane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Methylheptane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-methyl-heptane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methyl-heptane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methylheptane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methylheptane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Ethylhexane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethylhexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-METHYLHEPTANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-(S)-Heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-(S)-Heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methyl-heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
589-81-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
589-81-1
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-660-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-660-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptane, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptane, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 24845
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 24845
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z4R1WI6C0R
Role
alias
Source
HERB_v2
Preferred
No
Name
Z4R1WI6C0R
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Methyl-Heptane2-Ethylhexane3-Methyl-(S)-Heptane589-81-1EINECS 209-660-6Heptane, 3-methyl-NSC 24845Z4R1WI6C0R
Cross References
Trusted external identifiers retained for this final record.
Cas
589-81-1
Herb
HBIN008944HBIN008945HBIN029099
Npass
NPC197571NPC7913
Tcmid
244793854340494
Tcmsp
MOL004970MOL005294
Sym Map
SMIT00347SMIT21200
Tcm Id
8051
Pub Chem
11519
Tcmbank
TCMBANKIN060807
Etcm Ingredient
3-methylheptane
Itcmdb Generated
ITX-INGREDIENT-6FD8AFAA12AEITX-INGREDIENT-B19F9936AE4C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
Mol Wt
114.232
Cas Id
589-81-1
Smiles
CCCCC(C)CC
Mol Log P
3.222700000000002
Version
v1,v2v2
In Ch Ikey
LAIUFBWHERIJIH-UHFFFAOYSA-N
Ob Score
36.61336.6133949236.613395
Suppress
0
Num Hdonors
0
Drug Likeness
0.526
Num Hacceptors
0
Isomeric Smiles
CCCCC(C)CC
Molecule Weight
114.26
Canonical Smiles
CCCCC(C)CC
Herb Alias Names
589-81-1Heptane, 3-methyl-2-Ethylhexane3-methyl-heptaneZ4R1WI6C0R3-Methyl-(S)-HeptaneEINECS 209-660-6NSC 24845NSC-24845
Molecular Weight
114.140
Molecular Weight
114.23
Molecule Formula
C8H18
Molecular Formula
C8H18
Molecular Formula
C8H18
Molecular Formula
C8H18
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.526