1-chlorobutyl cyclohexanecarboxylate

C11H19ClO2 — CID 67231020

IUPAC1-chlorobutyl cyclohexanecarboxylate
SMILESCCCC(Cl)OC(=O)C1CCCCC1
InChIInChI=1S/C11H19ClO2/c1-2-6-10(12)14-11(13)9-7-4-3-5-8-9/h9-10H,2-8H2,1H3
InChIKeyFDKWHMWJUYGSCI-UHFFFAOYSA-N
MW218.72 g/mol
LogP3.47
Rot. Bonds4

About 1-chlorobutyl cyclohexanecarboxylate

1-chlorobutyl cyclohexanecarboxylate (PubChem CID 67231020) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is 1-chlorobutyl cyclohexanecarboxylate.

Molecular Properties

Compound Name1-chlorobutyl cyclohexanecarboxylate
PubChem CID67231020
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Name1-chlorobutyl cyclohexanecarboxylate
SMILESCCCC(Cl)OC(=O)C1CCCCC1
InChIInChI=1S/C11H19ClO2/c1-2-6-10(12)14-11(13)9-7-4-3-5-8-9/h9-10H,2-8H2,1H3
InChIKeyFDKWHMWJUYGSCI-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
LogP ≤ 53.47
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 1-chlorobutyl cyclohexanecarboxylate?
The IUPAC name of 1-chlorobutyl cyclohexanecarboxylate (CID 67231020) is 1-chlorobutyl cyclohexanecarboxylate.
What is the SMILES notation for 1-chlorobutyl cyclohexanecarboxylate?
The canonical SMILES for 1-chlorobutyl cyclohexanecarboxylate is CCCC(Cl)OC(=O)C1CCCCC1.
What is the InChIKey of 1-chlorobutyl cyclohexanecarboxylate?
The InChIKey is FDKWHMWJUYGSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO2/c1-2-6-10(12)14-11(13)9-7-4-3-5-8-9/h9-10H,2-8H2,1H3.
What are the key properties of 1-chlorobutyl cyclohexanecarboxylate?
1-chlorobutyl cyclohexanecarboxylate has a molecular weight of 218.72 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutyl cyclohexanecarboxylate is sourced from PubChem (CID 67231020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).