6-methyl-2-oxoheptanoate

C8H13O3- — CID 152759081

IUPAC6-methyl-2-oxoheptanoate
SMILESCC(C)CCCC(=O)C(=O)[O-]
InChIInChI=1S/C8H14O3/c1-6(2)4-3-5-7(9)8(10)11/h6H,3-5H2,1-2H3,(H,10,11)/p-1
InChIKeyUKFYEQPRZKSNON-UHFFFAOYSA-M
MW157.19 g/mol
LogP0.13
Rot. Bonds5

About 6-methyl-2-oxoheptanoate

6-methyl-2-oxoheptanoate (PubChem CID 152759081) has the molecular formula C8H13O3- and a molecular weight of 157.19 g/mol. Its IUPAC name is 6-methyl-2-oxoheptanoate.

Molecular Properties

Compound Name6-methyl-2-oxoheptanoate
PubChem CID152759081
Molecular FormulaC8H13O3-
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name6-methyl-2-oxoheptanoate
SMILESCC(C)CCCC(=O)C(=O)[O-]
InChIInChI=1S/C8H14O3/c1-6(2)4-3-5-7(9)8(10)11/h6H,3-5H2,1-2H3,(H,10,11)/p-1
InChIKeyUKFYEQPRZKSNON-UHFFFAOYSA-M
XLogP0.13
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

sodium 5-methylhexanoate
CID 58914873
mercury(1+);6-methylheptanoate
CID 175025687
6-methylheptanoate;rubidium(1+)
CID 88757744
tris(6-methylheptanoate);terbium(3+)
CID 175061376
sodium 13-methyltetradecanoate
CID 44515571
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
calcium bis(16-methylheptadecanoate)
CID 6453880
2,16-dimethylheptadecan-6-one
CID 158111781
2,6-dimethylheptane;2,7-dimethyloctan-3-one
CID 161345057
copper(1+);4-methylpentanoate
CID 159345928
1-hydroxy-8-methylnonan-4-one
CID 87402189
ethane;7-methyloctan-3-one
CID 142816942

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxoheptanoate?
The IUPAC name of 6-methyl-2-oxoheptanoate (CID 152759081) is 6-methyl-2-oxoheptanoate.
What is the SMILES notation for 6-methyl-2-oxoheptanoate?
The canonical SMILES for 6-methyl-2-oxoheptanoate is CC(C)CCCC(=O)C(=O)[O-].
What is the InChIKey of 6-methyl-2-oxoheptanoate?
The InChIKey is UKFYEQPRZKSNON-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O3/c1-6(2)4-3-5-7(9)8(10)11/h6H,3-5H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 6-methyl-2-oxoheptanoate?
6-methyl-2-oxoheptanoate has a molecular weight of 157.19 g/mol, XLogP of 0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxoheptanoate is sourced from PubChem (CID 152759081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).