methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate

C12H18O4 — CID 105483862

IUPACmethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate
SMILESC=C(C(=O)OC)C1(C(=O)OC)CCCCC1
InChIInChI=1S/C12H18O4/c1-9(10(13)15-2)12(11(14)16-3)7-5-4-6-8-12/h1,4-8H2,2-3H3
InChIKeyQZQKTQGBOYRXRW-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds3

About methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate

methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate (PubChem CID 105483862) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate
PubChem CID105483862
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate
SMILESC=C(C(=O)OC)C1(C(=O)OC)CCCCC1
InChIInChI=1S/C12H18O4/c1-9(10(13)15-2)12(11(14)16-3)7-5-4-6-8-12/h1,4-8H2,2-3H3
InChIKeyQZQKTQGBOYRXRW-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(cyclohexanecarbonyl)cyclopentane-1-carboxylate
CID 86032641
methyl 1-(1-hydroxycyclopentyl)cyclohexane-1-carboxylate
CID 10059596
methyl 2-(1-ethylcyclopropyl)prop-2-enoate
CID 91291390
dimethyl cyclotetradeca-3,4-diene-1,1-dicarboxylate
CID 177452576
methyl 1-(2-methylprop-2-enyl)cyclopentane-1-carboxylate
CID 123177343
methyl (2S)-2-(2-methoxycarbonylprop-2-enyl)oxolane-2-carboxylate
CID 100934695
methyl 2-(2-methyl-2-adamantyl)prop-2-enoate
CID 141134694
(1-methoxycarbonylcyclohexyl)methanesulfinic acid
CID 165454849
methyl 1-prop-2-enylcyclohexane-1-carboxylate
CID 10932067
methyl 1-(iodomethyl)cyclohexane-1-carboxylate
CID 58947958
1-prop-1-en-2-ylcyclohexane-1-carboxylic acid
CID 20575445
methyl 1-prop-2-enoxycyclohexane-1-carboxylate
CID 130466447

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate (CID 105483862) is methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate is C=C(C(=O)OC)C1(C(=O)OC)CCCCC1.
What is the InChIKey of methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate?
The InChIKey is QZQKTQGBOYRXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(10(13)15-2)12(11(14)16-3)7-5-4-6-8-12/h1,4-8H2,2-3H3.
What are the key properties of methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate?
methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 105483862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).