(2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate

C13H22O2 — CID 19990302

IUPAC(2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C)CC(C)C1C
InChIInChI=1S/C13H22O2/c1-8(2)13(14)15-12-7-9(3)6-10(4)11(12)5/h9-12H,1,6-7H2,2-5H3
InChIKeyREYWPUXHTUCSDO-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.18
Rot. Bonds2

About (2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate

(2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate (PubChem CID 19990302) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate
PubChem CID19990302
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C)CC(C)C1C
InChIInChI=1S/C13H22O2/c1-8(2)13(14)15-12-7-9(3)6-10(4)11(12)5/h9-12H,1,6-7H2,2-5H3
InChIKeyREYWPUXHTUCSDO-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 (2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate?
The IUPAC name of (2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate (CID 19990302) is (2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC(C)CC(C)C1C.
What is the InChIKey of (2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate?
The InChIKey is REYWPUXHTUCSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-8(2)13(14)15-12-7-9(3)6-10(4)11(12)5/h9-12H,1,6-7H2,2-5H3.
What are the key properties of (2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate?
(2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5-trimethylcyclohexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 19990302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).