(4-propylcyclohexyl) 2-chloro-2-methylpropanoate

C13H23ClO2 — CID 164737986

IUPAC(4-propylcyclohexyl) 2-chloro-2-methylpropanoate
SMILESCCCC1CCC(OC(=O)C(C)(C)Cl)CC1
InChIInChI=1S/C13H23ClO2/c1-4-5-10-6-8-11(9-7-10)16-12(15)13(2,3)14/h10-11H,4-9H2,1-3H3
InChIKeyCIVSXTWSIRYXBC-UHFFFAOYSA-N
MW246.78 g/mol
LogP3.91
Rot. Bonds4

About (4-propylcyclohexyl) 2-chloro-2-methylpropanoate

(4-propylcyclohexyl) 2-chloro-2-methylpropanoate (PubChem CID 164737986) has the molecular formula C13H23ClO2 and a molecular weight of 246.78 g/mol. Its IUPAC name is (4-propylcyclohexyl) 2-chloro-2-methylpropanoate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 2-chloro-2-methylpropanoate
PubChem CID164737986
Molecular FormulaC13H23ClO2
Molecular Weight246.78 g/mol
Exact Mass246.14
IUPAC Name(4-propylcyclohexyl) 2-chloro-2-methylpropanoate
SMILESCCCC1CCC(OC(=O)C(C)(C)Cl)CC1
InChIInChI=1S/C13H23ClO2/c1-4-5-10-6-8-11(9-7-10)16-12(15)13(2,3)14/h10-11H,4-9H2,1-3H3
InChIKeyCIVSXTWSIRYXBC-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 53.91
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 (4-propylcyclohexyl) 2-chloro-2-methylpropanoate?
The IUPAC name of (4-propylcyclohexyl) 2-chloro-2-methylpropanoate (CID 164737986) is (4-propylcyclohexyl) 2-chloro-2-methylpropanoate.
What is the SMILES notation for (4-propylcyclohexyl) 2-chloro-2-methylpropanoate?
The canonical SMILES for (4-propylcyclohexyl) 2-chloro-2-methylpropanoate is CCCC1CCC(OC(=O)C(C)(C)Cl)CC1.
What is the InChIKey of (4-propylcyclohexyl) 2-chloro-2-methylpropanoate?
The InChIKey is CIVSXTWSIRYXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO2/c1-4-5-10-6-8-11(9-7-10)16-12(15)13(2,3)14/h10-11H,4-9H2,1-3H3.
What are the key properties of (4-propylcyclohexyl) 2-chloro-2-methylpropanoate?
(4-propylcyclohexyl) 2-chloro-2-methylpropanoate has a molecular weight of 246.78 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 2-chloro-2-methylpropanoate is sourced from PubChem (CID 164737986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).