4-chloropentyl cyclohexanecarboxylate

C12H21ClO2 — CID 132602068

IUPAC4-chloropentyl cyclohexanecarboxylate
SMILESCC(Cl)CCCOC(=O)C1CCCCC1
InChIInChI=1S/C12H21ClO2/c1-10(13)6-5-9-15-12(14)11-7-3-2-4-8-11/h10-11H,2-9H2,1H3
InChIKeyGEANTGVPBUDNHU-UHFFFAOYSA-N
MW232.75 g/mol
LogP3.52
Rot. Bonds5

About 4-chloropentyl cyclohexanecarboxylate

4-chloropentyl cyclohexanecarboxylate (PubChem CID 132602068) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is 4-chloropentyl cyclohexanecarboxylate.

Molecular Properties

Compound Name4-chloropentyl cyclohexanecarboxylate
PubChem CID132602068
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Name4-chloropentyl cyclohexanecarboxylate
SMILESCC(Cl)CCCOC(=O)C1CCCCC1
InChIInChI=1S/C12H21ClO2/c1-10(13)6-5-9-15-12(14)11-7-3-2-4-8-11/h10-11H,2-9H2,1H3
InChIKeyGEANTGVPBUDNHU-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentyl cyclopentanecarboxylate
CID 566242
bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate
CID 172819323
4-(2-aminopropanoyloxy)butyl cyclohexanecarboxylate
CID 123967340
4-methylpentyl cyclopropanecarboxylate
CID 550148
lithium;hydride;pentyl cyclohexanecarboxylate
CID 173095553
nonyl cyclopentanecarboxylate
CID 575427
1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate
CID 66983850
2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
2-(1-sulfanylethoxy)ethyl cyclohexanecarboxylate
CID 147800283
2-(2-methylpropoxy)ethyl cyclohexanecarboxylate
CID 59197441
3-bromopropyl cyclopentanecarboxylate
CID 10776091
bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 139559591

Frequently Asked Questions

What is the IUPAC name of 4-chloropentyl cyclohexanecarboxylate?
The IUPAC name of 4-chloropentyl cyclohexanecarboxylate (CID 132602068) is 4-chloropentyl cyclohexanecarboxylate.
What is the SMILES notation for 4-chloropentyl cyclohexanecarboxylate?
The canonical SMILES for 4-chloropentyl cyclohexanecarboxylate is CC(Cl)CCCOC(=O)C1CCCCC1.
What is the InChIKey of 4-chloropentyl cyclohexanecarboxylate?
The InChIKey is GEANTGVPBUDNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO2/c1-10(13)6-5-9-15-12(14)11-7-3-2-4-8-11/h10-11H,2-9H2,1H3.
What are the key properties of 4-chloropentyl cyclohexanecarboxylate?
4-chloropentyl cyclohexanecarboxylate has a molecular weight of 232.75 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropentyl cyclohexanecarboxylate is sourced from PubChem (CID 132602068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).