2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium

C39H73O4P — CID 158846736

IUPAC2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium
SMILESCCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.O=C(O)c1ccc(O)cc1[O-]
InChIInChI=1S/C32H68P.C7H6O4/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;8-4-1-2-5(7(10)11)6(9)3-4/h5-32H2,1-4H3;1-3,8-9H,(H,10,11)/q+1;/p-1
InChIKeyIYXSDANAMYQWMB-UHFFFAOYSA-M
MW636.98 g/mol
LogP12.61
Rot. Bonds29

About 2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium

2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium (PubChem CID 158846736) has the molecular formula C39H73O4P and a molecular weight of 636.98 g/mol. Its IUPAC name is 2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium.

Molecular Properties

Compound Name2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium
PubChem CID158846736
Molecular FormulaC39H73O4P
Molecular Weight636.98 g/mol
Exact Mass636.52
IUPAC Name2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium
SMILESCCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.O=C(O)c1ccc(O)cc1[O-]
InChIInChI=1S/C32H68P.C7H6O4/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;8-4-1-2-5(7(10)11)6(9)3-4/h5-32H2,1-4H3;1-3,8-9H,(H,10,11)/q+1;/p-1
InChIKeyIYXSDANAMYQWMB-UHFFFAOYSA-M
XLogP12.61
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.98
LogP ≤ 512.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 54715072
CID 54715072
2-hexadecan-6-yl-4-hydroxybenzoic acid
CID 66602786
sodium 2-carboxy-5-octylphenolate
CID 101311118
sodium 2-carboxy-5-tetradecylphenolate
CID 101311329
sodium 2-carboxy-5-hexylphenolate
CID 101311048
2-(1-carboxyheptyl)-4-hydroxybenzoic acid
CID 139776346
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
phenol;trihexyl(tetradecyl)phosphanium
CID 139300494
4-hydroxy-2-pentylbenzoic acid
CID 23618603
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
(4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium
CID 69246963

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium?
The IUPAC name of 2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium (CID 158846736) is 2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium.
What is the SMILES notation for 2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium?
The canonical SMILES for 2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium is CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.O=C(O)c1ccc(O)cc1[O-].
What is the InChIKey of 2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium?
The InChIKey is IYXSDANAMYQWMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H68P.C7H6O4/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;8-4-1-2-5(7(10)11)6(9)3-4/h5-32H2,1-4H3;1-3,8-9H,(H,10,11)/q+1;/p-1.
What are the key properties of 2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium?
2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium has a molecular weight of 636.98 g/mol, XLogP of 12.61, 29 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-hydroxyphenolate;trihexyl(tetradecyl)phosphanium is sourced from PubChem (CID 158846736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).