methyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate

C11H16O3 — CID 549223

IUPACmethyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)CCCC(C)=C1C
InChIInChI=1S/C11H16O3/c1-7-5-4-6-9(12)10(8(7)2)11(13)14-3/h10H,4-6H2,1-3H3
InChIKeyYRVKJWDEWDVLAL-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds1

About methyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate

methyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate (PubChem CID 549223) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate
PubChem CID549223
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)CCCC(C)=C1C
InChIInChI=1S/C11H16O3/c1-7-5-4-6-9(12)10(8(7)2)11(13)14-3/h10H,4-6H2,1-3H3
InChIKeyYRVKJWDEWDVLAL-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
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

3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate
CID 277115
Methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
CID 11054145
Methyl 9-methyl-5-methylidene-2-propanoyldec-8-enoate
CID 137526592
Methyl 6-methyl-3-oxo-2-prop-2-enylhept-6-enoate
CID 13929061
methyl (E)-4,6-dimethyl-3-oxooct-6-enoate
CID 14289182
Methyl 2-cyclohex-2-en-1-yl-3-oxobutanoate
CID 14979713
cis-methyl (1S,2S)-2-[(2S)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 24853990
Methyl 3-methyl-7-oxo-3-cycloheptene-1-carboxylate
CID 24974077
Methyl 7-oxo-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-2-carboxylate
CID 73330309
Ethyl 2,3-dibutylcycloprop-2-ene-1-carboxylate
CID 86179204

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate?
The IUPAC name of methyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate (CID 549223) is methyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate?
The canonical SMILES for methyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate is COC(=O)C1C(=O)CCCC(C)=C1C.
What is the InChIKey of methyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate?
The InChIKey is YRVKJWDEWDVLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-5-4-6-9(12)10(8(7)2)11(13)14-3/h10H,4-6H2,1-3H3.
What are the key properties of methyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate?
methyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-7-oxocyclohept-2-ene-1-carboxylate is sourced from PubChem (CID 549223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).