[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate

C19H26O2 — CID 577100

IUPAC[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CC(C)CCC1C(C)(C)c1ccccc1
InChIInChI=1S/C19H26O2/c1-5-18(20)21-17-13-14(2)11-12-16(17)19(3,4)15-9-7-6-8-10-15/h5-10,14,16-17H,1,11-13H2,2-4H3
InChIKeySLLRRKYFOQPBGQ-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.50
Rot. Bonds4

About [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate (PubChem CID 577100) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate
PubChem CID577100
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CC(C)CCC1C(C)(C)c1ccccc1
InChIInChI=1S/C19H26O2/c1-5-18(20)21-17-13-14(2)11-12-16(17)19(3,4)15-9-7-6-8-10-15/h5-10,14,16-17H,1,11-13H2,2-4H3
InChIKeySLLRRKYFOQPBGQ-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.50
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 [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate?
The IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate (CID 577100) is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate.
What is the SMILES notation for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate?
The canonical SMILES for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate is C=CC(=O)OC1CC(C)CCC1C(C)(C)c1ccccc1.
What is the InChIKey of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate?
The InChIKey is SLLRRKYFOQPBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-5-18(20)21-17-13-14(2)11-12-16(17)19(3,4)15-9-7-6-8-10-15/h5-10,14,16-17H,1,11-13H2,2-4H3.
What are the key properties of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate?
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate has a molecular weight of 286.42 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] prop-2-enoate is sourced from PubChem (CID 577100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).