methyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate

C10H14O3 — CID 24974077

IUPACmethyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(C)=CCCC1=O
InChIInChI=1S/C10H14O3/c1-7-4-3-5-9(11)8(6-7)10(12)13-2/h4,8H,3,5-6H2,1-2H3
InChIKeyKCVWZWPVAVHGJO-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds1

About methyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate

methyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate (PubChem CID 24974077) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate
PubChem CID24974077
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(C)=CCCC1=O
InChIInChI=1S/C10H14O3/c1-7-4-3-5-9(11)8(6-7)10(12)13-2/h4,8H,3,5-6H2,1-2H3
InChIKeyKCVWZWPVAVHGJO-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-methyl-3-cyclohexene-1-carboxylate
CID 224855
6-Octenoic acid, 7-methyl-3-oxo-, methyl ester
CID 10910216
Methyl 4-methyl-3-oxohept-6-enoate
CID 14289171
Methyl 4-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 59856273
Methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12576899
3-Cyclohexene-1-carboxylic acid, 1-acetyl-4,6-dimethyl-, ethyl ester
CID 106763
Methyl 7-oxocyclohept-3-ene-1-carboxylate
CID 365815
4,8-Decadienoic acid, 5,9-dimethyl-2-(propionyl)-, methyl ester, (E)-
CID 5365053
Methyl 2-acetyl-6-heptenoate
CID 10487736
Ethyl 2-acetyl-6-methyl-5-heptenoate
CID 12705511
Methyl 2-acetyl-5-methylhex-5-enoate
CID 13346579
Methyl 9-methyl-5-methylidene-2-propanoyldec-8-enoate
CID 137526592

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate?
The IUPAC name of methyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate (CID 24974077) is methyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate?
The canonical SMILES for methyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate is COC(=O)C1CC(C)=CCCC1=O.
What is the InChIKey of methyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate?
The InChIKey is KCVWZWPVAVHGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7-4-3-5-9(11)8(6-7)10(12)13-2/h4,8H,3,5-6H2,1-2H3.
What are the key properties of methyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate?
methyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-7-oxocyclohept-3-ene-1-carboxylate is sourced from PubChem (CID 24974077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).