2-[(4-chlorophenyl)methyl]tetradecanoic acid

C21H33ClO2 — CID 175281665

IUPAC2-[(4-chlorophenyl)methyl]tetradecanoic acid
SMILESCCCCCCCCCCCCC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C21H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-19(21(23)24)17-18-13-15-20(22)16-14-18/h13-16,19H,2-12,17H2,1H3,(H,23,24)
InChIKeyIRNOCAPJPYBAJU-UHFFFAOYSA-N
MW352.95 g/mol
LogP6.89
Rot. Bonds14

About 2-[(4-chlorophenyl)methyl]tetradecanoic acid

2-[(4-chlorophenyl)methyl]tetradecanoic acid (PubChem CID 175281665) has the molecular formula C21H33ClO2 and a molecular weight of 352.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]tetradecanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]tetradecanoic acid
PubChem CID175281665
Molecular FormulaC21H33ClO2
Molecular Weight352.95 g/mol
Exact Mass352.22
IUPAC Name2-[(4-chlorophenyl)methyl]tetradecanoic acid
SMILESCCCCCCCCCCCCC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C21H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-19(21(23)24)17-18-13-15-20(22)16-14-18/h13-16,19H,2-12,17H2,1H3,(H,23,24)
InChIKeyIRNOCAPJPYBAJU-UHFFFAOYSA-N
XLogP6.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.95
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzyldodecanoic acid
CID 14250629
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512
6-azido-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 102309182
2-[(2-chlorophenyl)methyl]octanoic acid
CID 60793381
1-chloro-4-[2-(chloromethyl)octyl]benzene
CID 66034614
(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid
CID 159645635
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617
2-[[4-(5-butylpyrimidin-2-yl)phenyl]methyl]decanoic acid
CID 57242753
2-(pyridin-3-ylmethyl)decanoic acid
CID 139906177
2-hexylnonanoic acid
CID 18521424
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-heptadecylicosanoic acid
CID 57459073

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]tetradecanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]tetradecanoic acid (CID 175281665) is 2-[(4-chlorophenyl)methyl]tetradecanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]tetradecanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]tetradecanoic acid is CCCCCCCCCCCCC(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]tetradecanoic acid?
The InChIKey is IRNOCAPJPYBAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-19(21(23)24)17-18-13-15-20(22)16-14-18/h13-16,19H,2-12,17H2,1H3,(H,23,24).
What are the key properties of 2-[(4-chlorophenyl)methyl]tetradecanoic acid?
2-[(4-chlorophenyl)methyl]tetradecanoic acid has a molecular weight of 352.95 g/mol, XLogP of 6.89, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]tetradecanoic acid is sourced from PubChem (CID 175281665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).