3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one

C14H16O2 — CID 15409695

IUPAC3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one
SMILESC=CCCC1(C)C(=O)Oc2cc(C)ccc21
InChIInChI=1S/C14H16O2/c1-4-5-8-14(3)11-7-6-10(2)9-12(11)16-13(14)15/h4,6-7,9H,1,5,8H2,2-3H3
InChIKeyZKHSDCQQRXIFGA-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.14
Rot. Bonds3

About 3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one

3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one (PubChem CID 15409695) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one.

Molecular Properties

Compound Name3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one
PubChem CID15409695
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one
SMILESC=CCCC1(C)C(=O)Oc2cc(C)ccc21
InChIInChI=1S/C14H16O2/c1-4-5-8-14(3)11-7-6-10(2)9-12(11)16-13(14)15/h4,6-7,9H,1,5,8H2,2-3H3
InChIKeyZKHSDCQQRXIFGA-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one 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

Carvacryl acetate
CID 80792
Thymol acetate
CID 68252
2(3H)-Benzofuranone
CID 68382
3,6-Dimethyl-2(3H)-benzofuranone
CID 9793908
3-Tolyl phenylacetate
CID 67146
Ethofumesate-2-keto
CID 590774
3-Phenyl-2-benzofuranone
CID 226652
Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester
CID 155224
Trigoforin
CID 12267346
4-[2-(3,3-Dimethyl-2,3-dihydro-benzofuran-5-yl)-propenyl]-benzoic acid methyl ester
CID 13833726
Thymyl isobutyrate
CID 228738
5-methyl-3-phenyl-1-benzofuran-2(3H)-one
CID 3504521

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one?
The IUPAC name of 3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one (CID 15409695) is 3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one.
What is the SMILES notation for 3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one?
The canonical SMILES for 3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one is C=CCCC1(C)C(=O)Oc2cc(C)ccc21.
What is the InChIKey of 3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one?
The InChIKey is ZKHSDCQQRXIFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-4-5-8-14(3)11-7-6-10(2)9-12(11)16-13(14)15/h4,6-7,9H,1,5,8H2,2-3H3.
What are the key properties of 3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one?
3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one has a molecular weight of 216.28 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one is sourced from PubChem (CID 15409695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).