(3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate

C13H22O2 — CID 20617071

IUPAC(3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC(C)C(C)C1
InChIInChI=1S/C13H22O2/c1-9(2)13(14)15-8-12-6-5-10(3)11(4)7-12/h10-12H,1,5-8H2,2-4H3
InChIKeyJJTFCYRRCFKGNZ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.18
Rot. Bonds3

About (3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate

(3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate (PubChem CID 20617071) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate
PubChem CID20617071
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC(C)C(C)C1
InChIInChI=1S/C13H22O2/c1-9(2)13(14)15-8-12-6-5-10(3)11(4)7-12/h10-12H,1,5-8H2,2-4H3
InChIKeyJJTFCYRRCFKGNZ-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate?
The IUPAC name of (3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate (CID 20617071) is (3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CCC(C)C(C)C1.
What is the InChIKey of (3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate?
The InChIKey is JJTFCYRRCFKGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(2)13(14)15-8-12-6-5-10(3)11(4)7-12/h10-12H,1,5-8H2,2-4H3.
What are the key properties of (3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate?
(3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 20617071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).