3-dodecyl-4-phenylbenzoic acid

C25H34O2 — CID 19933758

IUPAC3-dodecyl-4-phenylbenzoic acid
SMILESCCCCCCCCCCCCc1cc(C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-10-12-17-22-20-23(25(26)27)18-19-24(22)21-15-13-11-14-16-21/h11,13-16,18-20H,2-10,12,17H2,1H3,(H,26,27)
InChIKeyULWWIIFFJGMKFR-UHFFFAOYSA-N
MW366.55 g/mol
LogP7.52
Rot. Bonds13

About 3-dodecyl-4-phenylbenzoic acid

3-dodecyl-4-phenylbenzoic acid (PubChem CID 19933758) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 3-dodecyl-4-phenylbenzoic acid.

Molecular Properties

Compound Name3-dodecyl-4-phenylbenzoic acid
PubChem CID19933758
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name3-dodecyl-4-phenylbenzoic acid
SMILESCCCCCCCCCCCCc1cc(C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-10-12-17-22-20-23(25(26)27)18-19-24(22)21-15-13-11-14-16-21/h11,13-16,18-20H,2-10,12,17H2,1H3,(H,26,27)
InChIKeyULWWIIFFJGMKFR-UHFFFAOYSA-N
XLogP7.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 57.52
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

4-(2-decyl-4-hydroxyphenyl)benzoic acid
CID 70357774
3-(2-butyloctyl)-4-phenylbenzoic acid
CID 135345203
3,4-didodecylbenzoic acid
CID 71073316
2-heptadecylterephthalic acid
CID 19597057
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
sodium 4-carboxy-2-dodecylphenolate
CID 101311252
3-hydroxy-4-undecylbenzoic acid
CID 101311225
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
4-[4-(4-carbonochloridoylphenyl)-2,5-dihexylphenyl]benzoyl chloride
CID 54457056

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-4-phenylbenzoic acid?
The IUPAC name of 3-dodecyl-4-phenylbenzoic acid (CID 19933758) is 3-dodecyl-4-phenylbenzoic acid.
What is the SMILES notation for 3-dodecyl-4-phenylbenzoic acid?
The canonical SMILES for 3-dodecyl-4-phenylbenzoic acid is CCCCCCCCCCCCc1cc(C(=O)O)ccc1-c1ccccc1.
What is the InChIKey of 3-dodecyl-4-phenylbenzoic acid?
The InChIKey is ULWWIIFFJGMKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-10-12-17-22-20-23(25(26)27)18-19-24(22)21-15-13-11-14-16-21/h11,13-16,18-20H,2-10,12,17H2,1H3,(H,26,27).
What are the key properties of 3-dodecyl-4-phenylbenzoic acid?
3-dodecyl-4-phenylbenzoic acid has a molecular weight of 366.55 g/mol, XLogP of 7.52, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-4-phenylbenzoic acid is sourced from PubChem (CID 19933758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).