3-methylpentyl hexanoate

C12H24O2 — CID 3019780

IUPAC3-methylpentyl hexanoate
SMILESCCCCCC(=O)OCCC(C)CC
InChIInChI=1S/C12H24O2/c1-4-6-7-8-12(13)14-10-9-11(3)5-2/h11H,4-10H2,1-3H3
InChIKeySAMSOMFUNDLFFI-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.55
Rot. Bonds8

About 3-methylpentyl hexanoate

3-methylpentyl hexanoate (PubChem CID 3019780) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3-methylpentyl hexanoate.

Molecular Properties

Compound Name3-methylpentyl hexanoate
PubChem CID3019780
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3-methylpentyl hexanoate
SMILESCCCCCC(=O)OCCC(C)CC
InChIInChI=1S/C12H24O2/c1-4-6-7-8-12(13)14-10-9-11(3)5-2/h11H,4-10H2,1-3H3
InChIKeySAMSOMFUNDLFFI-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylpentyl hexanoate?
The IUPAC name of 3-methylpentyl hexanoate (CID 3019780) is 3-methylpentyl hexanoate.
What is the SMILES notation for 3-methylpentyl hexanoate?
The canonical SMILES for 3-methylpentyl hexanoate is CCCCCC(=O)OCCC(C)CC.
What is the InChIKey of 3-methylpentyl hexanoate?
The InChIKey is SAMSOMFUNDLFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-4-6-7-8-12(13)14-10-9-11(3)5-2/h11H,4-10H2,1-3H3.
What are the key properties of 3-methylpentyl hexanoate?
3-methylpentyl hexanoate has a molecular weight of 200.32 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentyl hexanoate is sourced from PubChem (CID 3019780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).