2-(3-hydroxyhexadecoxy)benzoic acid

C23H38O4 — CID 139706137

IUPAC2-(3-hydroxyhexadecoxy)benzoic acid
SMILESCCCCCCCCCCCCCC(O)CCOc1ccccc1C(=O)O
InChIInChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(24)18-19-27-22-17-14-13-16-21(22)23(25)26/h13-14,16-17,20,24H,2-12,15,18-19H2,1H3,(H,25,26)
InChIKeyRHMCVMOVNHYVDO-UHFFFAOYSA-N
MW378.55 g/mol
LogP6.22
Rot. Bonds17

About 2-(3-hydroxyhexadecoxy)benzoic acid

2-(3-hydroxyhexadecoxy)benzoic acid (PubChem CID 139706137) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 2-(3-hydroxyhexadecoxy)benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxyhexadecoxy)benzoic acid
PubChem CID139706137
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name2-(3-hydroxyhexadecoxy)benzoic acid
SMILESCCCCCCCCCCCCCC(O)CCOc1ccccc1C(=O)O
InChIInChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(24)18-19-27-22-17-14-13-16-21(22)23(25)26/h13-14,16-17,20,24H,2-12,15,18-19H2,1H3,(H,25,26)
InChIKeyRHMCVMOVNHYVDO-UHFFFAOYSA-N
XLogP6.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-(3-pentoxypropoxy)benzoic acid
CID 63074508
2-(8-methylnonoxy)benzoic acid
CID 22075682
sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
CID 23618020
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
[2-(2-hydroxydodecoxy)phenyl]-phenylmethanone
CID 54446006
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyhexadecoxy)benzoic acid?
The IUPAC name of 2-(3-hydroxyhexadecoxy)benzoic acid (CID 139706137) is 2-(3-hydroxyhexadecoxy)benzoic acid.
What is the SMILES notation for 2-(3-hydroxyhexadecoxy)benzoic acid?
The canonical SMILES for 2-(3-hydroxyhexadecoxy)benzoic acid is CCCCCCCCCCCCCC(O)CCOc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-hydroxyhexadecoxy)benzoic acid?
The InChIKey is RHMCVMOVNHYVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(24)18-19-27-22-17-14-13-16-21(22)23(25)26/h13-14,16-17,20,24H,2-12,15,18-19H2,1H3,(H,25,26).
What are the key properties of 2-(3-hydroxyhexadecoxy)benzoic acid?
2-(3-hydroxyhexadecoxy)benzoic acid has a molecular weight of 378.55 g/mol, XLogP of 6.22, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyhexadecoxy)benzoic acid is sourced from PubChem (CID 139706137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).