[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate

C18H25ClO2 — CID 4202315

IUPAC[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate
SMILESCC1CCC(C(C)(C)c2ccccc2)C(OC(=O)CCl)C1
InChIInChI=1S/C18H25ClO2/c1-13-9-10-15(16(11-13)21-17(20)12-19)18(2,3)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3
InChIKeyGYWWQECFQIGECM-UHFFFAOYSA-N
MW308.85 g/mol
LogP4.55
Rot. Bonds4

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

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate (PubChem CID 4202315) has the molecular formula C18H25ClO2 and a molecular weight of 308.85 g/mol. Its IUPAC name is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate.

Molecular Properties

Compound Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate
PubChem CID4202315
Molecular FormulaC18H25ClO2
Molecular Weight308.85 g/mol
Exact Mass308.15
IUPAC Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate
SMILESCC1CCC(C(C)(C)c2ccccc2)C(OC(=O)CCl)C1
InChIInChI=1S/C18H25ClO2/c1-13-9-10-15(16(11-13)21-17(20)12-19)18(2,3)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3
InChIKeyGYWWQECFQIGECM-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate?
The IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate (CID 4202315) is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate.
What is the SMILES notation for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate?
The canonical SMILES for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate is CC1CCC(C(C)(C)c2ccccc2)C(OC(=O)CCl)C1.
What is the InChIKey of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate?
The InChIKey is GYWWQECFQIGECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO2/c1-13-9-10-15(16(11-13)21-17(20)12-19)18(2,3)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3.
What are the key properties of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate?
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloroacetate has a molecular weight of 308.85 g/mol, XLogP of 4.55, 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] 2-chloroacetate is sourced from PubChem (CID 4202315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).