methyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate

C14H18O3 — CID 73330307

IUPACmethyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate
SMILESCOC(=O)C1=C(C)CC2=C(CCC(=O)CC2)C1
InChIInChI=1S/C14H18O3/c1-9-7-10-3-5-12(15)6-4-11(10)8-13(9)14(16)17-2/h3-8H2,1-2H3
InChIKeyLPTKYKXKSFEDRW-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.71
Rot. Bonds1

About methyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate

methyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate (PubChem CID 73330307) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate
PubChem CID73330307
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate
SMILESCOC(=O)C1=C(C)CC2=C(CCC(=O)CC2)C1
InChIInChI=1S/C14H18O3/c1-9-7-10-3-5-12(15)6-4-11(10)8-13(9)14(16)17-2/h3-8H2,1-2H3
InChIKeyLPTKYKXKSFEDRW-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate with MolForge

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Related Compounds

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CID 90634
2-Hexyl-3-methylmaleic anhydride
CID 11127184
3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
1-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 78039
3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 5315566
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112
2-Hexadecyl-5-oxo-cyclopent-1-enecarboxylic acid methyl ester
CID 11842931
Methyl 1-cycloheptene-1-carboxylate
CID 565412
1-Cyclopentene-1-carboxylic acid, 2-methyl-, methyl ester
CID 11829529
Ethyl 2-methylcyclohex-1-ene-1-carboxylate
CID 14890156
InChI=1/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h9H,2-5H2,1H
CID 54706345
Dimethyl cyclopent-1-ene-1,2-dicarboxylate
CID 324856

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate?
The IUPAC name of methyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate (CID 73330307) is methyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate?
The canonical SMILES for methyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate is COC(=O)C1=C(C)CC2=C(CCC(=O)CC2)C1.
What is the InChIKey of methyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate?
The InChIKey is LPTKYKXKSFEDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9-7-10-3-5-12(15)6-4-11(10)8-13(9)14(16)17-2/h3-8H2,1-2H3.
What are the key properties of methyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate?
methyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-7-oxo-1,4,5,6,8,9-hexahydrobenzo[7]annulene-3-carboxylate is sourced from PubChem (CID 73330307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).