1-chlorohexadecyl cyclohexanecarboxylate

C23H43ClO2 — CID 172567002

IUPAC1-chlorohexadecyl cyclohexanecarboxylate
SMILESCCCCCCCCCCCCCCCC(Cl)OC(=O)C1CCCCC1
InChIInChI=1S/C23H43ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(24)26-23(25)21-18-15-14-16-19-21/h21-22H,2-20H2,1H3
InChIKeyMAAIWCNXFIQPNW-UHFFFAOYSA-N
MW387.05 g/mol
LogP8.16
Rot. Bonds16

About 1-chlorohexadecyl cyclohexanecarboxylate

1-chlorohexadecyl cyclohexanecarboxylate (PubChem CID 172567002) has the molecular formula C23H43ClO2 and a molecular weight of 387.05 g/mol. Its IUPAC name is 1-chlorohexadecyl cyclohexanecarboxylate.

Molecular Properties

Compound Name1-chlorohexadecyl cyclohexanecarboxylate
PubChem CID172567002
Molecular FormulaC23H43ClO2
Molecular Weight387.05 g/mol
Exact Mass386.30
IUPAC Name1-chlorohexadecyl cyclohexanecarboxylate
SMILESCCCCCCCCCCCCCCCC(Cl)OC(=O)C1CCCCC1
InChIInChI=1S/C23H43ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(24)26-23(25)21-18-15-14-16-19-21/h21-22H,2-20H2,1H3
InChIKeyMAAIWCNXFIQPNW-UHFFFAOYSA-N
XLogP8.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.05
LogP ≤ 58.16
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

1-chloropentyl cyclopentanecarboxylate
CID 174299638
1-chlorobutyl cyclohexanecarboxylate
CID 67231020
tetradecan-3-yl cyclobutanecarboxylate
CID 544011
2-octyldodecyl cyclopentanecarboxylate
CID 141463974
tridecan-3-yl cyclopropanecarboxylate
CID 549494
tetradecan-3-yl cyclopropanecarboxylate
CID 549496
1-chlorooctyl methyl carbonate
CID 88749433
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
nonyl cyclopentanecarboxylate
CID 575427
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
1-carbonochloridoyloxybutyl cyclopentanecarboxylate
CID 87135742

Frequently Asked Questions

What is the IUPAC name of 1-chlorohexadecyl cyclohexanecarboxylate?
The IUPAC name of 1-chlorohexadecyl cyclohexanecarboxylate (CID 172567002) is 1-chlorohexadecyl cyclohexanecarboxylate.
What is the SMILES notation for 1-chlorohexadecyl cyclohexanecarboxylate?
The canonical SMILES for 1-chlorohexadecyl cyclohexanecarboxylate is CCCCCCCCCCCCCCCC(Cl)OC(=O)C1CCCCC1.
What is the InChIKey of 1-chlorohexadecyl cyclohexanecarboxylate?
The InChIKey is MAAIWCNXFIQPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(24)26-23(25)21-18-15-14-16-19-21/h21-22H,2-20H2,1H3.
What are the key properties of 1-chlorohexadecyl cyclohexanecarboxylate?
1-chlorohexadecyl cyclohexanecarboxylate has a molecular weight of 387.05 g/mol, XLogP of 8.16, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexadecyl cyclohexanecarboxylate is sourced from PubChem (CID 172567002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).