4-methylpentyl hexanoate

C12H24O2 — CID 567342

IUPAC4-methylpentyl hexanoate
SMILESCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C12H24O2/c1-4-5-6-9-12(13)14-10-7-8-11(2)3/h11H,4-10H2,1-3H3
InChIKeyIZVWMVLDHOGHMJ-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.55
Rot. Bonds8

About 4-methylpentyl hexanoate

4-methylpentyl hexanoate (PubChem CID 567342) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 4-methylpentyl hexanoate.

Molecular Properties

Compound Name4-methylpentyl hexanoate
PubChem CID567342
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name4-methylpentyl hexanoate
SMILESCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C12H24O2/c1-4-5-6-9-12(13)14-10-7-8-11(2)3/h11H,4-10H2,1-3H3
InChIKeyIZVWMVLDHOGHMJ-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 4-methylpentyl hexanoate?
The IUPAC name of 4-methylpentyl hexanoate (CID 567342) is 4-methylpentyl hexanoate.
What is the SMILES notation for 4-methylpentyl hexanoate?
The canonical SMILES for 4-methylpentyl hexanoate is CCCCCC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl hexanoate?
The InChIKey is IZVWMVLDHOGHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-4-5-6-9-12(13)14-10-7-8-11(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 4-methylpentyl hexanoate?
4-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 4-methylpentyl hexanoate is sourced from PubChem (CID 567342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).