methyl 3-methylpentanoate

C7H14O2 — CID 519891

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

About methyl 3-methylpentanoate

methyl 3-methylpentanoate (PubChem CID 519891) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is methyl 3-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-methylpentanoate
PubChem CID519891
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Namemethyl 3-methylpentanoate
SMILESCCC(C)CC(=O)OC
InChIInChI=1S/C7H14O2/c1-4-6(2)5-7(8)9-3/h6H,4-5H2,1-3H3
InChIKeyFHASOOYJUZKVFW-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylpentanoate?
The IUPAC name of methyl 3-methylpentanoate (CID 519891) is methyl 3-methylpentanoate.
What is the SMILES notation for methyl 3-methylpentanoate?
The canonical SMILES for methyl 3-methylpentanoate is CCC(C)CC(=O)OC.
What is the InChIKey of methyl 3-methylpentanoate?
The InChIKey is FHASOOYJUZKVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-4-6(2)5-7(8)9-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 3-methylpentanoate?
methyl 3-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 3-methylpentanoate is sourced from PubChem (CID 519891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).