1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone

C13H18O2 — CID 139262222

IUPAC1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone
SMILESC=C1CC=C(C(C)=O)CC2(C)COCC12
InChIInChI=1S/C13H18O2/c1-9-4-5-11(10(2)14)6-13(3)8-15-7-12(9)13/h5,12H,1,4,6-8H2,2-3H3
InChIKeyQLFRBAJTVAWLGI-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.50
Rot. Bonds1

About 1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone

1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone (PubChem CID 139262222) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone.

Molecular Properties

Compound Name1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone
PubChem CID139262222
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone
SMILESC=C1CC=C(C(C)=O)CC2(C)COCC12
InChIInChI=1S/C13H18O2/c1-9-4-5-11(10(2)14)6-13(3)8-15-7-12(9)13/h5,12H,1,4,6-8H2,2-3H3
InChIKeyQLFRBAJTVAWLGI-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone?
The IUPAC name of 1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone (CID 139262222) is 1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone.
What is the SMILES notation for 1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone?
The canonical SMILES for 1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone is C=C1CC=C(C(C)=O)CC2(C)COCC12.
What is the InChIKey of 1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone?
The InChIKey is QLFRBAJTVAWLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-4-5-11(10(2)14)6-13(3)8-15-7-12(9)13/h5,12H,1,4,6-8H2,2-3H3.
What are the key properties of 1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone?
1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone has a molecular weight of 206.28 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a-methyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl)ethanone is sourced from PubChem (CID 139262222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).