1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one

C16H22O2 — CID 146181032

IUPAC1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one
SMILESC=CC(=C)CC1CCC2C(CC(=O)C=C)COC12
InChIInChI=1S/C16H22O2/c1-4-11(3)8-12-6-7-15-13(9-14(17)5-2)10-18-16(12)15/h4-5,12-13,15-16H,1-3,6-10H2
InChIKeyDAZAQUUCGWXXPT-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.31
Rot. Bonds6

About 1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one

1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one (PubChem CID 146181032) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one
PubChem CID146181032
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one
SMILESC=CC(=C)CC1CCC2C(CC(=O)C=C)COC12
InChIInChI=1S/C16H22O2/c1-4-11(3)8-12-6-7-15-13(9-14(17)5-2)10-18-16(12)15/h4-5,12-13,15-16H,1-3,6-10H2
InChIKeyDAZAQUUCGWXXPT-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-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

(3aR,6aR)-4,4,6,6-tetraallyl-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 480091
1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone
CID 15253226
(3R,3aR,4R,6aS)-3-but-3-enyl-6,6-dimethyl-4-(2-methylprop-2-enoyl)-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 177420243

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one?
The IUPAC name of 1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one (CID 146181032) is 1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one.
What is the SMILES notation for 1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one?
The canonical SMILES for 1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one is C=CC(=C)CC1CCC2C(CC(=O)C=C)COC12.
What is the InChIKey of 1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one?
The InChIKey is DAZAQUUCGWXXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-11(3)8-12-6-7-15-13(9-14(17)5-2)10-18-16(12)15/h4-5,12-13,15-16H,1-3,6-10H2.
What are the key properties of 1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one?
1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methylidenebut-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]but-3-en-2-one is sourced from PubChem (CID 146181032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).