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
- 4669
- Core Entity Id
- 8380
- Source Entity Count
- 1
- Preferred Name
- 3-methyl-4-heptanone
- Name En
- Pubchem Id
- 27470
- Smiles Canonical
- CCCC(=O)C(C)CC
- Molecular Formula
- C8H16O
- Molecular Weight
- 128.2150
- Inchikey
- NHIMSNHOEAVUKE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H16O/c1-4-6-8(9)7(3)5-2/h7H,4-6H2,1-3H3
- Isomeric Smiles
- CCCC(=O)C(C)CC
- Cas Id
- Ob Score
- Mol Logp
- 2.4017
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3- methyl- 4- heptanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methyl-4-heptanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methyl-4-heptanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methyl-4-heptanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15726-15-5
Role
alias
Source
HERB_v2
Preferred
No
Name
15726-15-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylheptan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylheptan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Heptanone, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-heptanone, 3-methyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00864629
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00864629
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 239-820-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 239-820-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00048721
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00048721
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL105901
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL105901
Role
alias
Source
itcmdb_public
Preferred
No
Name
sec-Butyl Propyl Ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
sec-Butyl Propyl Ketone
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3- methyl- 4- heptanone15726-15-53-Methylheptan-4-one4-Heptanone, 3-methyl-4-heptanone, 3-methylDTXSID00864629EINECS 239-820-0MFCD00048721SCHEMBL105901sec-Butyl Propyl Ketone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008887
Npass
NPC36125
Tcmid
39873
Pub Chem
27470
Tcmbank
TCMBANKIN015128
Etcm Ingredient
3-methyl-4-heptanone
Itcmdb Generated
ITX-INGREDIENT-C1FF54BD4CD9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H16O/c1-4-6-8(9)7(3)5-2/h7H,4-6H2,1-3H3
Mol Wt
128.215
Smiles
CCCC(=O)C(C)CC
Mol Log P
2.401700000000001
In Ch Ikey
NHIMSNHOEAVUKE-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.568
Num Hacceptors
1
Isomeric Smiles
CCCC(=O)C(C)CC
Canonical Smiles
CCCC(=O)C(C)CC
Herb Alias Names
3-Methylheptan-4-one15726-15-54-Heptanone, 3-methyl-sec-Butyl Propyl Ketone4-heptanone, 3-methylEINECS 239-820-0MFCD00048721SCHEMBL105901DTXSID00864629
Molecular Weight
128.120
Molecular Weight
128.21 g/mol
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.568