methyl 4-methylpentanoate

C7H14O2 — CID 17008

IUPACmethyl 4-methylpentanoate
SMILESCOC(=O)CCC(C)C
InChIInChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
InChIKeyKBCOVKHULBZKNY-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.60
Rot. Bonds3

About methyl 4-methylpentanoate

methyl 4-methylpentanoate (PubChem CID 17008) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is methyl 4-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-methylpentanoate
PubChem CID17008
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Namemethyl 4-methylpentanoate
SMILESCOC(=O)CCC(C)C
InChIInChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
InChIKeyKBCOVKHULBZKNY-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2-methylbutyrate
CID 13357
Methyl isovalerate
CID 11160
Methyl valerate
CID 12206
Ethyl 4-methylpentanoate
CID 117477
Methyl 2-methylpentanoate
CID 519890
Ethyl 2-methylpentanoate
CID 62902
Isoamyl valerate
CID 74901
2-Methylbutyl pentanoate
CID 521666
Tetrahydro-3-methylpyran-2-one
CID 114426
Pentanoic acid, 2-propyl-, methyl ester
CID 519972
Butyl 2-methylpentanoate
CID 95539
Pentanoic acid, 2-methyl-, 2-methylpentyl ester
CID 163588

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylpentanoate?
The IUPAC name of methyl 4-methylpentanoate (CID 17008) is methyl 4-methylpentanoate.
What is the SMILES notation for methyl 4-methylpentanoate?
The canonical SMILES for methyl 4-methylpentanoate is COC(=O)CCC(C)C.
What is the InChIKey of methyl 4-methylpentanoate?
The InChIKey is KBCOVKHULBZKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 4-methylpentanoate?
methyl 4-methylpentanoate has a molecular weight of 130.19 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylpentanoate is sourced from PubChem (CID 17008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).