7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

C15H18O3 — CID 131751996

IUPAC7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
SMILESC=C1C(=O)OC2CC(C)C(/C=C\C(C)=O)=CCC12
InChIInChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4-
InChIKeyRBRPTFMVULVGIC-PLNGDYQASA-N
MW246.31 g/mol
LogP2.59
Rot. Bonds2

About 7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one (PubChem CID 131751996) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one.

Molecular Properties

Compound Name7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
PubChem CID131751996
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
SMILESC=C1C(=O)OC2CC(C)C(/C=C\C(C)=O)=CCC12
InChIInChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4-
InChIKeyRBRPTFMVULVGIC-PLNGDYQASA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The IUPAC name of 7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one (CID 131751996) is 7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one.
What is the SMILES notation for 7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The canonical SMILES for 7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one is C=C1C(=O)OC2CC(C)C(/C=C\C(C)=O)=CCC12.
What is the InChIKey of 7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The InChIKey is RBRPTFMVULVGIC-PLNGDYQASA-N. The full InChI is InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4-.
What are the key properties of 7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one is sourced from PubChem (CID 131751996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).