4-methylpentanoate

C6H11O2- — CID 4275592

IUPAC4-methylpentanoate
SMILESCC(C)CCC(=O)[O-]
InChIInChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1
InChIKeyFGKJLKRYENPLQH-UHFFFAOYSA-M
MW115.15 g/mol
LogP0.17
Rot. Bonds3

About 4-methylpentanoate

4-methylpentanoate (PubChem CID 4275592) has the molecular formula C6H11O2- and a molecular weight of 115.15 g/mol. Its IUPAC name is 4-methylpentanoate.

Molecular Properties

Compound Name4-methylpentanoate
PubChem CID4275592
Molecular FormulaC6H11O2-
Molecular Weight115.15 g/mol
Exact Mass115.08
IUPAC Name4-methylpentanoate
SMILESCC(C)CCC(=O)[O-]
InChIInChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1
InChIKeyFGKJLKRYENPLQH-UHFFFAOYSA-M
XLogP0.17
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.15
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isocaproic acid
CID 12587
2-Methylvaleric acid
CID 7341
Valproate
CID 3549980
Methyl 2-methylpentanoate
CID 519890
Methyl 4-methylvalerate
CID 17008
Isovalerate
CID 3587356
Methyl 3-methylpentanoate
CID 519891
Npc323163
CID 3527278
Valerate
CID 114781
2,4-Dimethylpentanoic acid
CID 15564205
2-Methylbutyrate
CID 22253297
(S)-2-Methylbutanoate
CID 6950480

Frequently Asked Questions

What is the IUPAC name of 4-methylpentanoate?
The IUPAC name of 4-methylpentanoate (CID 4275592) is 4-methylpentanoate.
What is the SMILES notation for 4-methylpentanoate?
The canonical SMILES for 4-methylpentanoate is CC(C)CCC(=O)[O-].
What is the InChIKey of 4-methylpentanoate?
The InChIKey is FGKJLKRYENPLQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1.
What are the key properties of 4-methylpentanoate?
4-methylpentanoate has a molecular weight of 115.15 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentanoate is sourced from PubChem (CID 4275592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).