[5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate

C12H16O3 — CID 101173715

IUPAC[5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate
SMILESC=CC(C)(CCc1ccco1)OC(C)=O
InChIInChI=1S/C12H16O3/c1-4-12(3,15-10(2)13)8-7-11-6-5-9-14-11/h4-6,9H,1,7-8H2,2-3H3
InChIKeyOKLRQGHXAQKXJY-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.72
Rot. Bonds5

About [5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate

[5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate (PubChem CID 101173715) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate
PubChem CID101173715
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate
SMILESC=CC(C)(CCc1ccco1)OC(C)=O
InChIInChI=1S/C12H16O3/c1-4-12(3,15-10(2)13)8-7-11-6-5-9-14-11/h4-6,9H,1,7-8H2,2-3H3
InChIKeyOKLRQGHXAQKXJY-UHFFFAOYSA-N
XLogP2.72
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate?
The IUPAC name of [5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate (CID 101173715) is [5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate.
What is the SMILES notation for [5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate?
The canonical SMILES for [5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate is C=CC(C)(CCc1ccco1)OC(C)=O.
What is the InChIKey of [5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate?
The InChIKey is OKLRQGHXAQKXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-12(3,15-10(2)13)8-7-11-6-5-9-14-11/h4-6,9H,1,7-8H2,2-3H3.
What are the key properties of [5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate?
[5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate has a molecular weight of 208.26 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-3-methylpent-1-en-3-yl] acetate is sourced from PubChem (CID 101173715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).