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
- 6220
- Core Entity Id
- 10095
- Source Entity Count
- 1
- Preferred Name
- 4-methyloctane
- Name En
- Pubchem Id
- 16665
- Smiles Canonical
- CCCCC(C)CCC
- Molecular Formula
- C9H20
- Molecular Weight
- 128.2590
- Inchikey
- DOGIHOCMZJUJNR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3
- Isomeric Smiles
- CCCCC(C)CCC
- Cas Id
- 2216-34-4
- Ob Score
- 39.4810
- Mol Logp
- 3.6128
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Methyloctane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Methyloctane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-methyloctane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-methyloctane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-methyloctane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-methyloctane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+/-)-4-Methyloctane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dimethylheptane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dimethylheptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2216-34-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2216-34-4
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methyl-octane
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90862876
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90862876
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 218-687-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 218-687-2
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00039963
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00039963
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 23691
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 23691
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octane, 4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Octane, 4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+/-)-4-Methyloctane1,3-dimethylheptane2216-34-44-methyl-octaneDTXSID90862876EINECS 218-687-2MFCD00039963NSC 23691Octane, 4-methyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
2216-34-4
Herb
HBIN010708
Tcmsp
MOL009825
Sym Map
SMIT10908
Pub Chem
16665
Tcmbank
TCMBANKIN006162
Etcm Ingredient
4-methyloctane
Itcmdb Generated
ITX-INGREDIENT-01DF9DA22BA3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3
Mol Wt
128.259
Cas Id
2216-34-4
Smiles
CCCCC(C)CCC
Mol Log P
3.612800000000003
Version
v1,v2
In Ch Ikey
DOGIHOCMZJUJNR-UHFFFAOYSA-N
Ob Score
39.48139.4811687139.481169
Suppress
0
Num Hdonors
0
Drug Likeness
0.53
Num Hacceptors
0
Isomeric Smiles
CCCCC(C)CCC
Molecule Weight
128.29
Canonical Smiles
CCCCC(C)CCC
Herb Alias Names
2216-34-4Octane, 4-methyl-4-methyl-octane(+/-)-4-MethyloctaneNSC 236911,3-dimethylheptaneEINECS 218-687-2MFCD00039963NSC 23691DTXSID90862876
Molecular Weight
128.160
Molecular Weight
128.26
Molecular Formula
C9H20
Molecular Formula
C9H20
Molecular Formula
C9H20
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.530