2-carboxyphenolate;hexacosyl 2-hydroxybenzoate

C40H63O6- — CID 54696520

IUPAC2-carboxyphenolate;hexacosyl 2-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1O.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C33H58O3.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-36-33(35)31-28-25-26-29-32(31)34;8-6-4-2-1-3-5(6)7(9)10/h25-26,28-29,34H,2-24,27,30H2,1H3;1-4,8H,(H,9,10)/p-1
InChIKeyMZDRIIAHVJLEAI-UHFFFAOYSA-M
MW639.94 g/mol
LogP11.39
Rot. Bonds27

About 2-carboxyphenolate;hexacosyl 2-hydroxybenzoate

2-carboxyphenolate;hexacosyl 2-hydroxybenzoate (PubChem CID 54696520) has the molecular formula C40H63O6- and a molecular weight of 639.94 g/mol. Its IUPAC name is 2-carboxyphenolate;hexacosyl 2-hydroxybenzoate.

Molecular Properties

Compound Name2-carboxyphenolate;hexacosyl 2-hydroxybenzoate
PubChem CID54696520
Molecular FormulaC40H63O6-
Molecular Weight639.94 g/mol
Exact Mass639.46
IUPAC Name2-carboxyphenolate;hexacosyl 2-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1O.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C33H58O3.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-36-33(35)31-28-25-26-29-32(31)34;8-6-4-2-1-3-5(6)7(9)10/h25-26,28-29,34H,2-24,27,30H2,1H3;1-4,8H,(H,9,10)/p-1
InChIKeyMZDRIIAHVJLEAI-UHFFFAOYSA-M
XLogP11.39
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.94
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-carboxyphenolate;tetracosyl 2-hydroxybenzoate
CID 54696522
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
hexadecyl 2-hydroxybenzoate;pyridine
CID 70399762
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
ethene;2-octoxycarbonylbenzoic acid
CID 157320546

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;hexacosyl 2-hydroxybenzoate?
The IUPAC name of 2-carboxyphenolate;hexacosyl 2-hydroxybenzoate (CID 54696520) is 2-carboxyphenolate;hexacosyl 2-hydroxybenzoate.
What is the SMILES notation for 2-carboxyphenolate;hexacosyl 2-hydroxybenzoate?
The canonical SMILES for 2-carboxyphenolate;hexacosyl 2-hydroxybenzoate is CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1O.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;hexacosyl 2-hydroxybenzoate?
The InChIKey is MZDRIIAHVJLEAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H58O3.C7H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-36-33(35)31-28-25-26-29-32(31)34;8-6-4-2-1-3-5(6)7(9)10/h25-26,28-29,34H,2-24,27,30H2,1H3;1-4,8H,(H,9,10)/p-1.
What are the key properties of 2-carboxyphenolate;hexacosyl 2-hydroxybenzoate?
2-carboxyphenolate;hexacosyl 2-hydroxybenzoate has a molecular weight of 639.94 g/mol, XLogP of 11.39, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;hexacosyl 2-hydroxybenzoate is sourced from PubChem (CID 54696520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).