3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

C15H20O3 — CID 72824308

IUPAC3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESCC(=O)C=CC1=CCC2C(CC1C)OC(=O)C2C
InChIInChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,11,13-14H,7-8H2,1-3H3
InChIKeyOJOBWKNNIJPJRN-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.67
Rot. Bonds2

About 3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (PubChem CID 72824308) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
PubChem CID72824308
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESCC(=O)C=CC1=CCC2C(CC1C)OC(=O)C2C
InChIInChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,11,13-14H,7-8H2,1-3H3
InChIKeyOJOBWKNNIJPJRN-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
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 3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The IUPAC name of 3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (CID 72824308) is 3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for 3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The canonical SMILES for 3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is CC(=O)C=CC1=CCC2C(CC1C)OC(=O)C2C.
What is the InChIKey of 3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The InChIKey is OJOBWKNNIJPJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,11,13-14H,7-8H2,1-3H3.
What are the key properties of 3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-6-(3-oxobut-1-enyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 72824308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).