methyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate

C14H20O3 — CID 139262200

IUPACmethyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate
SMILESC=C1CC(C(=O)OC)=C(C)CC2(C)COCC12
InChIInChI=1S/C14H20O3/c1-9-5-11(13(15)16-4)10(2)6-14(3)8-17-7-12(9)14/h12H,1,5-8H2,2-4H3
InChIKeyKEWDFKYCKSYYSF-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds1

About methyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate

methyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate (PubChem CID 139262200) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate
PubChem CID139262200
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate
SMILESC=C1CC(C(=O)OC)=C(C)CC2(C)COCC12
InChIInChI=1S/C14H20O3/c1-9-5-11(13(15)16-4)10(2)6-14(3)8-17-7-12(9)14/h12H,1,5-8H2,2-4H3
InChIKeyKEWDFKYCKSYYSF-UHFFFAOYSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate?
The IUPAC name of methyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate (CID 139262200) is methyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate.
What is the SMILES notation for methyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate?
The canonical SMILES for methyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate is C=C1CC(C(=O)OC)=C(C)CC2(C)COCC12.
What is the InChIKey of methyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate?
The InChIKey is KEWDFKYCKSYYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-5-11(13(15)16-4)10(2)6-14(3)8-17-7-12(9)14/h12H,1,5-8H2,2-4H3.
What are the key properties of methyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate?
methyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3a,5-dimethyl-8-methylidene-3,4,7,8a-tetrahydro-1H-cyclohepta[c]furan-6-carboxylate is sourced from PubChem (CID 139262200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).