2-(16-chlorohexadecoxy)benzoic acid

C23H37ClO3 — CID 56630672

IUPAC2-(16-chlorohexadecoxy)benzoic acid
SMILESO=C(O)c1ccccc1OCCCCCCCCCCCCCCCCCl
InChIInChI=1S/C23H37ClO3/c24-19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-20-27-22-18-14-13-17-21(22)23(25)26/h13-14,17-18H,1-12,15-16,19-20H2,(H,25,26)
InChIKeyZZDFOVSICBHHNM-UHFFFAOYSA-N
MW397.00 g/mol
LogP7.46
Rot. Bonds18

About 2-(16-chlorohexadecoxy)benzoic acid

2-(16-chlorohexadecoxy)benzoic acid (PubChem CID 56630672) has the molecular formula C23H37ClO3 and a molecular weight of 397.00 g/mol. Its IUPAC name is 2-(16-chlorohexadecoxy)benzoic acid.

Molecular Properties

Compound Name2-(16-chlorohexadecoxy)benzoic acid
PubChem CID56630672
Molecular FormulaC23H37ClO3
Molecular Weight397.00 g/mol
Exact Mass396.24
IUPAC Name2-(16-chlorohexadecoxy)benzoic acid
SMILESO=C(O)c1ccccc1OCCCCCCCCCCCCCCCCCl
InChIInChI=1S/C23H37ClO3/c24-19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-20-27-22-18-14-13-17-21(22)23(25)26/h13-14,17-18H,1-12,15-16,19-20H2,(H,25,26)
InChIKeyZZDFOVSICBHHNM-UHFFFAOYSA-N
XLogP7.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.00
LogP ≤ 57.46
H-Bond Donors ≤ 51
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

2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181
2-(4-chlorobutoxycarbonyloxy)benzoic acid
CID 53358580
methyl 2-(6-chlorohexoxy)benzoate
CID 55053094
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-(8-methylnonoxy)benzoic acid
CID 22075682
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647

Frequently Asked Questions

What is the IUPAC name of 2-(16-chlorohexadecoxy)benzoic acid?
The IUPAC name of 2-(16-chlorohexadecoxy)benzoic acid (CID 56630672) is 2-(16-chlorohexadecoxy)benzoic acid.
What is the SMILES notation for 2-(16-chlorohexadecoxy)benzoic acid?
The canonical SMILES for 2-(16-chlorohexadecoxy)benzoic acid is O=C(O)c1ccccc1OCCCCCCCCCCCCCCCCCl.
What is the InChIKey of 2-(16-chlorohexadecoxy)benzoic acid?
The InChIKey is ZZDFOVSICBHHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClO3/c24-19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-20-27-22-18-14-13-17-21(22)23(25)26/h13-14,17-18H,1-12,15-16,19-20H2,(H,25,26).
What are the key properties of 2-(16-chlorohexadecoxy)benzoic acid?
2-(16-chlorohexadecoxy)benzoic acid has a molecular weight of 397.00 g/mol, XLogP of 7.46, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-chlorohexadecoxy)benzoic acid is sourced from PubChem (CID 56630672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).