16-(1-chlorocyclohexyl)hexadecanoic acid

C22H41ClO2 — CID 174354712

IUPAC16-(1-chlorocyclohexyl)hexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC1(Cl)CCCCC1
InChIInChI=1S/C22H41ClO2/c23-22(19-15-12-16-20-22)18-14-11-9-7-5-3-1-2-4-6-8-10-13-17-21(24)25/h1-20H2,(H,24,25)
InChIKeyNGVTVJKFGCUWRW-UHFFFAOYSA-N
MW373.02 g/mol
LogP7.86
Rot. Bonds16

About 16-(1-chlorocyclohexyl)hexadecanoic acid

16-(1-chlorocyclohexyl)hexadecanoic acid (PubChem CID 174354712) has the molecular formula C22H41ClO2 and a molecular weight of 373.02 g/mol. Its IUPAC name is 16-(1-chlorocyclohexyl)hexadecanoic acid.

Molecular Properties

Compound Name16-(1-chlorocyclohexyl)hexadecanoic acid
PubChem CID174354712
Molecular FormulaC22H41ClO2
Molecular Weight373.02 g/mol
Exact Mass372.28
IUPAC Name16-(1-chlorocyclohexyl)hexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC1(Cl)CCCCC1
InChIInChI=1S/C22H41ClO2/c23-22(19-15-12-16-20-22)18-14-11-9-7-5-3-1-2-4-6-8-10-13-17-21(24)25/h1-20H2,(H,24,25)
InChIKeyNGVTVJKFGCUWRW-UHFFFAOYSA-N
XLogP7.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.02
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid
CID 54174262
1-(9-carboxynonyl)cycloundecane-1-carboxylic acid
CID 66641441
hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)
CID 175890022
cyclohexane-1,1-dicarboxylic acid;hexanedioic acid
CID 161480417
5-(1-hydroxycyclobutyl)pentanoic acid
CID 115071625
1-(4-carboxybutyl)cyclobutane-1-carboxylic acid
CID 54177362
1-(3-carboxypropyl)cyclodecane-1-carboxylic acid
CID 66632824
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of 16-(1-chlorocyclohexyl)hexadecanoic acid?
The IUPAC name of 16-(1-chlorocyclohexyl)hexadecanoic acid (CID 174354712) is 16-(1-chlorocyclohexyl)hexadecanoic acid.
What is the SMILES notation for 16-(1-chlorocyclohexyl)hexadecanoic acid?
The canonical SMILES for 16-(1-chlorocyclohexyl)hexadecanoic acid is O=C(O)CCCCCCCCCCCCCCCC1(Cl)CCCCC1.
What is the InChIKey of 16-(1-chlorocyclohexyl)hexadecanoic acid?
The InChIKey is NGVTVJKFGCUWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41ClO2/c23-22(19-15-12-16-20-22)18-14-11-9-7-5-3-1-2-4-6-8-10-13-17-21(24)25/h1-20H2,(H,24,25).
What are the key properties of 16-(1-chlorocyclohexyl)hexadecanoic acid?
16-(1-chlorocyclohexyl)hexadecanoic acid has a molecular weight of 373.02 g/mol, XLogP of 7.86, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1-chlorocyclohexyl)hexadecanoic acid is sourced from PubChem (CID 174354712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).