3-hydroxy-4-undecylbenzoic acid

C18H28O3 — CID 101311225

IUPAC3-hydroxy-4-undecylbenzoic acid
SMILESCCCCCCCCCCCc1ccc(C(=O)O)cc1O
InChIInChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-15-12-13-16(18(20)21)14-17(15)19/h12-14,19H,2-11H2,1H3,(H,20,21)
InChIKeySYUYHGITEDFSEB-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.16
Rot. Bonds11

About 3-hydroxy-4-undecylbenzoic acid

3-hydroxy-4-undecylbenzoic acid (PubChem CID 101311225) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-hydroxy-4-undecylbenzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-undecylbenzoic acid
PubChem CID101311225
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-hydroxy-4-undecylbenzoic acid
SMILESCCCCCCCCCCCc1ccc(C(=O)O)cc1O
InChIInChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-15-12-13-16(18(20)21)14-17(15)19/h12-14,19H,2-11H2,1H3,(H,20,21)
InChIKeySYUYHGITEDFSEB-UHFFFAOYSA-N
XLogP5.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-didodecylbenzoic acid
CID 71073316
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
2-heptadecylterephthalic acid
CID 19597057
sodium 4-carboxy-2-dodecylphenolate
CID 101311252
3-octyl-1H-indole-6-carboxylic acid
CID 12797257
3-hexadecyl-1H-indole-6-carboxylic acid
CID 12797258
4-tricosylbenzene-1,3-diol
CID 101133990
3-nitro-4-pentylbenzoic acid
CID 70306199
2-[(3-hydroxy-4-octylbenzoyl)amino]-5-methylbenzoic acid
CID 170344591
carbonic acid;bis(2-nonylphenol)
CID 69221300
3-dodecyl-4-phenylbenzoic acid
CID 19933758

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-undecylbenzoic acid?
The IUPAC name of 3-hydroxy-4-undecylbenzoic acid (CID 101311225) is 3-hydroxy-4-undecylbenzoic acid.
What is the SMILES notation for 3-hydroxy-4-undecylbenzoic acid?
The canonical SMILES for 3-hydroxy-4-undecylbenzoic acid is CCCCCCCCCCCc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-undecylbenzoic acid?
The InChIKey is SYUYHGITEDFSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-15-12-13-16(18(20)21)14-17(15)19/h12-14,19H,2-11H2,1H3,(H,20,21).
What are the key properties of 3-hydroxy-4-undecylbenzoic acid?
3-hydroxy-4-undecylbenzoic acid has a molecular weight of 292.42 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-undecylbenzoic acid is sourced from PubChem (CID 101311225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).