3-methylpentyl acetate

C8H16O2 — CID 3015816

IUPAC3-methylpentyl acetate
SMILESCCC(C)CCOC(C)=O
InChIInChI=1S/C8H16O2/c1-4-7(2)5-6-10-8(3)9/h7H,4-6H2,1-3H3
InChIKeyNFYJZIICTJCGOR-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.99
Rot. Bonds4

About 3-methylpentyl acetate

3-methylpentyl acetate (PubChem CID 3015816) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 3-methylpentyl acetate.

Molecular Properties

Compound Name3-methylpentyl acetate
PubChem CID3015816
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name3-methylpentyl acetate
SMILESCCC(C)CCOC(C)=O
InChIInChI=1S/C8H16O2/c1-4-7(2)5-6-10-8(3)9/h7H,4-6H2,1-3H3
InChIKeyNFYJZIICTJCGOR-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylpentyl acetate?
The IUPAC name of 3-methylpentyl acetate (CID 3015816) is 3-methylpentyl acetate.
What is the SMILES notation for 3-methylpentyl acetate?
The canonical SMILES for 3-methylpentyl acetate is CCC(C)CCOC(C)=O.
What is the InChIKey of 3-methylpentyl acetate?
The InChIKey is NFYJZIICTJCGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-7(2)5-6-10-8(3)9/h7H,4-6H2,1-3H3.
What are the key properties of 3-methylpentyl acetate?
3-methylpentyl acetate has a molecular weight of 144.21 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentyl acetate is sourced from PubChem (CID 3015816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).