Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2241
- Core Entity Id
- 5679
- Source Entity Count
- 1
- Preferred Name
- 2-methylpentan-3-one
- Name En
- Pubchem Id
- 11265
- Smiles Canonical
- CCC(=O)C(C)C
- Molecular Formula
- C6H12O
- Molecular Weight
- 100.1610
- Inchikey
- HYTRYEXINDDXJK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3
- Isomeric Smiles
- CCC(=O)C(C)C
- Cas Id
- 565-69-5
- Ob Score
- 73.9929
- Mol Logp
- 1.6215
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methylpentan-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methylpentan-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methylpentan-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methylpentan-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methylpentan-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methylpentan-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
04220_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
04222_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
108707_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-METHYL-3-PENTANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-METHYL-3-PENTANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-METHYL-3-PENTANONE
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-3-pentanal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-3-pentanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Pentanone, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Pentanone, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Pentanone, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methyl-3-pentanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methyl-3-pentanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
565-69-5
Role
alias
Source
TCMBank
Preferred
No
Name
565-69-5
Role
alias
Source
HERB_v2
Preferred
No
Name
565-69-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-288-4
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl isopropyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl isopropyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl isopropyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Isopropyl ethyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopropyl ethyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0R392X5X26
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0R392X5X26
Role
alias
Source
itcmdb_public
Preferred
No
Name
iso-C3H7COC2H5
Role
alias
Source
HERB_v2
Preferred
No
Name
iso-C3H7COC2H5
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
04220_FLUKA04222_FLUKA108707_ALDRICH2-METHYL-3-PENTANONE2-Methyl-3-pentanal3-Pentanone, 2-methyl-4-Methyl-3-pentanone565-69-5EINECS 209-288-4Ethyl isopropyl ketoneInChI=1/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3HIsopropyl ethyl ketoneUNII-0R392X5X26iso-C3H7COC2H5
Cross References
Trusted external identifiers retained for this final record.
Cas
565-69-5
Herb
HBIN006084
Npass
NPC246331
Tcmsp
MOL007578
Sym Map
SMIT08987
Pub Chem
11265
Tcmbank
TCMBANKIN017447
Etcm Ingredient
2-Methylpentan-3-one
Itcmdb Generated
ITX-INGREDIENT-1F69D2D37954
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3
Mol Wt
100.161
Cas Id
565-69-5
Smiles
CCC(=O)C(C)C
Mol Log P
1.6215
Version
v1,v2
In Ch Ikey
HYTRYEXINDDXJK-UHFFFAOYSA-N
Ob Score
73.9928916673.99289273.993
Suppress
0
Num Hdonors
0
Drug Likeness
0.515
Num Hacceptors
1
Isomeric Smiles
CCC(=O)C(C)C
Molecule Weight
100.18
Canonical Smiles
CCC(=O)C(C)C
Herb Alias Names
2-METHYL-3-PENTANONE565-69-5Ethyl isopropyl ketone3-Pentanone, 2-methyl-4-Methyl-3-pentanoneIsopropyl ethyl ketoneUNII-0R392X5X262-Methyl-3-pentanaliso-C3H7COC2H5
Molecular Weight
100.090
Molecular Weight
100.16
Molecular Formula
C6H12O
Molecular Formula
C6H12O
Molecular Formula
C6H12O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.515