(3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one

C15H20O3 — CID 91283371

IUPAC(3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one
SMILESC=C1OC2CC(C)CC(=O)CC2/C1=C/C(=O)CC
InChIInChI=1S/C15H20O3/c1-4-11(16)7-13-10(3)18-15-6-9(2)5-12(17)8-14(13)15/h7,9,14-15H,3-6,8H2,1-2H3/b13-7+
InChIKeyPWHFHNQKXZVDEC-NTUHNPAUSA-N
MW248.32 g/mol
LogP2.81
Rot. Bonds2

About (3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one

(3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one (PubChem CID 91283371) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one.

Molecular Properties

Compound Name(3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one
PubChem CID91283371
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one
SMILESC=C1OC2CC(C)CC(=O)CC2/C1=C/C(=O)CC
InChIInChI=1S/C15H20O3/c1-4-11(16)7-13-10(3)18-15-6-9(2)5-12(17)8-14(13)15/h7,9,14-15H,3-6,8H2,1-2H3/b13-7+
InChIKeyPWHFHNQKXZVDEC-NTUHNPAUSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one 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 (3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one?
The IUPAC name of (3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one (CID 91283371) is (3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one.
What is the SMILES notation for (3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one?
The canonical SMILES for (3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one is C=C1OC2CC(C)CC(=O)CC2/C1=C/C(=O)CC.
What is the InChIKey of (3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one?
The InChIKey is PWHFHNQKXZVDEC-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-11(16)7-13-10(3)18-15-6-9(2)5-12(17)8-14(13)15/h7,9,14-15H,3-6,8H2,1-2H3/b13-7+.
What are the key properties of (3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one?
(3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one has a molecular weight of 248.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-methyl-2-methylidene-3-(2-oxobutylidene)-3a,4,6,7,8,8a-hexahydrocyclohepta[b]furan-5-one is sourced from PubChem (CID 91283371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).