methyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate

C10H14O3 — CID 123340933

IUPACmethyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate
SMILESCOC(=O)C1CCC=CC(=O)C1C
InChIInChI=1S/C10H14O3/c1-7-8(10(12)13-2)5-3-4-6-9(7)11/h4,6-8H,3,5H2,1-2H3
InChIKeyXDQWZLFQNPFSPX-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.33
Rot. Bonds1

About methyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate

methyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate (PubChem CID 123340933) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate
PubChem CID123340933
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate
SMILESCOC(=O)C1CCC=CC(=O)C1C
InChIInChI=1S/C10H14O3/c1-7-8(10(12)13-2)5-3-4-6-9(7)11/h4,6-8H,3,5H2,1-2H3
InChIKeyXDQWZLFQNPFSPX-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Methyl 5-oxocyclohex-3-ene-1-carboxylate
CID 12647064
methyl (Z)-7-[(1S,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 10980505
Aspereusin E
CID 139590896
Ethyl 5-oxocyclohex-3-ene-1-carboxylate
CID 15615678
5-Acetoxymethyl-2-cyclohexen-1-one
CID 14039097
Methyl 2-(2-oxocyclopent-3-en-1-yl)acetate
CID 85886740
(2-Oxocyclohex-3-enyl)acetic acid, methyl ester
CID 549432
Methyl 2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylate
CID 10103758
methyl (1R,2S,6R)-6-methyl-2-(3-methylbutyl)-5-oxocyclohex-3-ene-1-carboxylate
CID 10911601
methyl (3aS,4R,7aS)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11550220
methyl (1S)-5-oxocyclohex-3-ene-1-carboxylate
CID 124629852

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate?
The IUPAC name of methyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate (CID 123340933) is methyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate?
The canonical SMILES for methyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate is COC(=O)C1CCC=CC(=O)C1C.
What is the InChIKey of methyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate?
The InChIKey is XDQWZLFQNPFSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7-8(10(12)13-2)5-3-4-6-9(7)11/h4,6-8H,3,5H2,1-2H3.
What are the key properties of methyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate?
methyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-oxocyclohept-4-ene-1-carboxylate is sourced from PubChem (CID 123340933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).