4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

C11H15O4- — CID 58108032

IUPAC4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1CCC(C(=O)[O-])CC1
InChIInChI=1S/C11H16O4/c1-7(2)11(14)15-9-5-3-8(4-6-9)10(12)13/h8-9H,1,3-6H2,2H3,(H,12,13)/p-1
InChIKeyGAPDOPVCTYYZPT-UHFFFAOYSA-M
MW211.24 g/mol
LogP0.41
Rot. Bonds3

About 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (PubChem CID 58108032) has the molecular formula C11H15O4- and a molecular weight of 211.24 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
PubChem CID58108032
Molecular FormulaC11H15O4-
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Name4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1CCC(C(=O)[O-])CC1
InChIInChI=1S/C11H16O4/c1-7(2)11(14)15-9-5-3-8(4-6-9)10(12)13/h8-9H,1,3-6H2,2H3,(H,12,13)/p-1
InChIKeyGAPDOPVCTYYZPT-UHFFFAOYSA-M
XLogP0.41
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.41
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

Tert-butyl 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
CID 58758068
(1-Ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
CID 58758069
1,1,1,3,3-Pentafluoropropan-2-yl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
CID 117768006
3,3,4,4,5,5,5-Heptafluoropentyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
CID 137432157
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
CID 137432370
(4-methylcyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658326
4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 20098006
Prop-2-enyl 4-(3-oxobutanoyloxy)cyclohexane-1-carboxylate
CID 20260696
Ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 20705511
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate
CID 21863734
2-[2-(2-Methylprop-2-enoyloxy)butyl]butanedioic acid
CID 22242345
4-(2-Methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid
CID 23295551

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (CID 58108032) is 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is C=C(C)C(=O)OC1CCC(C(=O)[O-])CC1.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The InChIKey is GAPDOPVCTYYZPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O4/c1-7(2)11(14)15-9-5-3-8(4-6-9)10(12)13/h8-9H,1,3-6H2,2H3,(H,12,13)/p-1.
What are the key properties of 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate has a molecular weight of 211.24 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 58108032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).