4-but-1-enoxybutyl acetate

C10H18O3 — CID 86593756

IUPAC4-but-1-enoxybutyl acetate
SMILESCCC=COCCCCOC(C)=O
InChIInChI=1S/C10H18O3/c1-3-4-7-12-8-5-6-9-13-10(2)11/h4,7H,3,5-6,8-9H2,1-2H3
InChIKeyAXMYIANZGNOXHL-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.27
Rot. Bonds7

About 4-but-1-enoxybutyl acetate

4-but-1-enoxybutyl acetate (PubChem CID 86593756) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-but-1-enoxybutyl acetate.

Molecular Properties

Compound Name4-but-1-enoxybutyl acetate
PubChem CID86593756
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4-but-1-enoxybutyl acetate
SMILESCCC=COCCCCOC(C)=O
InChIInChI=1S/C10H18O3/c1-3-4-7-12-8-5-6-9-13-10(2)11/h4,7H,3,5-6,8-9H2,1-2H3
InChIKeyAXMYIANZGNOXHL-UHFFFAOYSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-but-1-enoxybutyl acetate 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

1,4-bis[(E)-but-1-enoxy]butane
CID 22051874
[(Z)-tridec-10-enyl] acetate
CID 13086957
[(9Z,11E)-tetradeca-9,11-dienyl] acetate
CID 6441057
5-formyloxypentyl acetate
CID 87520008
11-acetyloxyundecyl acetate
CID 87784419
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
1-[(E)-but-1-enoxy]heptane
CID 5366295
1-[(E)-but-1-enoxy]butane
CID 5364928
acetic acid;[(11E,13Z)-hexadeca-11,13-dienyl] acetate
CID 162316436
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
20-acetyloxyicos-11-enyl acetate
CID 537116
[(Z)-dec-5-enyl] acetate
CID 5363513

Frequently Asked Questions

What is the IUPAC name of 4-but-1-enoxybutyl acetate?
The IUPAC name of 4-but-1-enoxybutyl acetate (CID 86593756) is 4-but-1-enoxybutyl acetate.
What is the SMILES notation for 4-but-1-enoxybutyl acetate?
The canonical SMILES for 4-but-1-enoxybutyl acetate is CCC=COCCCCOC(C)=O.
What is the InChIKey of 4-but-1-enoxybutyl acetate?
The InChIKey is AXMYIANZGNOXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-4-7-12-8-5-6-9-13-10(2)11/h4,7H,3,5-6,8-9H2,1-2H3.
What are the key properties of 4-but-1-enoxybutyl acetate?
4-but-1-enoxybutyl acetate has a molecular weight of 186.25 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-enoxybutyl acetate is sourced from PubChem (CID 86593756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).