1-acetyloxybutyl hexanoate

C12H22O4 — CID 57134714

IUPAC1-acetyloxybutyl hexanoate
SMILESCCCCCC(=O)OC(CCC)OC(C)=O
InChIInChI=1S/C12H22O4/c1-4-6-7-9-11(14)16-12(8-5-2)15-10(3)13/h12H,4-9H2,1-3H3
InChIKeyPSOVVEMBDARLJY-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.80
Rot. Bonds8

About 1-acetyloxybutyl hexanoate

1-acetyloxybutyl hexanoate (PubChem CID 57134714) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-acetyloxybutyl hexanoate.

Molecular Properties

Compound Name1-acetyloxybutyl hexanoate
PubChem CID57134714
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name1-acetyloxybutyl hexanoate
SMILESCCCCCC(=O)OC(CCC)OC(C)=O
InChIInChI=1S/C12H22O4/c1-4-6-7-9-11(14)16-12(8-5-2)15-10(3)13/h12H,4-9H2,1-3H3
InChIKeyPSOVVEMBDARLJY-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-acetyloxybutyl hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-acetyloxydecyl heptanoate
CID 87914473
1-decanoyloxybutyl decanoate
CID 141030652
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-ethoxybutyl hexanoate
CID 87361313
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
1-acetyloxytetradecyl acetate
CID 88785738
1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
CID 152618538

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxybutyl hexanoate?
The IUPAC name of 1-acetyloxybutyl hexanoate (CID 57134714) is 1-acetyloxybutyl hexanoate.
What is the SMILES notation for 1-acetyloxybutyl hexanoate?
The canonical SMILES for 1-acetyloxybutyl hexanoate is CCCCCC(=O)OC(CCC)OC(C)=O.
What is the InChIKey of 1-acetyloxybutyl hexanoate?
The InChIKey is PSOVVEMBDARLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-6-7-9-11(14)16-12(8-5-2)15-10(3)13/h12H,4-9H2,1-3H3.
What are the key properties of 1-acetyloxybutyl hexanoate?
1-acetyloxybutyl hexanoate has a molecular weight of 230.30 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxybutyl hexanoate is sourced from PubChem (CID 57134714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).