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

C17H23ClO2 — CID 14571490

IUPAC[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] carbonochloridate
SMILESCC1CCC(C(C)(C)c2ccccc2)C(OC(=O)Cl)C1
InChIInChI=1S/C17H23ClO2/c1-12-9-10-14(15(11-12)20-16(18)19)17(2,3)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3
InChIKeyMGFZWSCAFUWZSB-UHFFFAOYSA-N
MW294.82 g/mol
LogP5.14
Rot. Bonds3

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

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] carbonochloridate (PubChem CID 14571490) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] carbonochloridate.

Molecular Properties

Compound Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] carbonochloridate
PubChem CID14571490
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] carbonochloridate
SMILESCC1CCC(C(C)(C)c2ccccc2)C(OC(=O)Cl)C1
InChIInChI=1S/C17H23ClO2/c1-12-9-10-14(15(11-12)20-16(18)19)17(2,3)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3
InChIKeyMGFZWSCAFUWZSB-UHFFFAOYSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.82
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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] carbonochloridate?
The IUPAC name of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] carbonochloridate (CID 14571490) is [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] carbonochloridate.
What is the SMILES notation for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] carbonochloridate?
The canonical SMILES for [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] carbonochloridate is CC1CCC(C(C)(C)c2ccccc2)C(OC(=O)Cl)C1.
What is the InChIKey of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] carbonochloridate?
The InChIKey is MGFZWSCAFUWZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-12-9-10-14(15(11-12)20-16(18)19)17(2,3)13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3.
What are the key properties of [5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] carbonochloridate?
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] carbonochloridate has a molecular weight of 294.82 g/mol, XLogP of 5.14, 3 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] carbonochloridate is sourced from PubChem (CID 14571490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).