docosane;2-hydroxybenzoic acid

C29H52O3 — CID 161423500

IUPACdocosane;2-hydroxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC.O=C(O)c1ccccc1O
InChIInChI=1S/C22H46.C7H6O3/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;8-6-4-2-1-3-5(6)7(9)10/h3-22H2,1-2H3;1-4,8H,(H,9,10)
InChIKeyVXAWCTTXEDRMRR-UHFFFAOYSA-N
MW448.73 g/mol
LogP9.92
Rot. Bonds20

About docosane;2-hydroxybenzoic acid

docosane;2-hydroxybenzoic acid (PubChem CID 161423500) has the molecular formula C29H52O3 and a molecular weight of 448.73 g/mol. Its IUPAC name is docosane;2-hydroxybenzoic acid.

Molecular Properties

Compound Namedocosane;2-hydroxybenzoic acid
PubChem CID161423500
Molecular FormulaC29H52O3
Molecular Weight448.73 g/mol
Exact Mass448.39
IUPAC Namedocosane;2-hydroxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC.O=C(O)c1ccccc1O
InChIInChI=1S/C22H46.C7H6O3/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;8-6-4-2-1-3-5(6)7(9)10/h3-22H2,1-2H3;1-4,8H,(H,9,10)
InChIKeyVXAWCTTXEDRMRR-UHFFFAOYSA-N
XLogP9.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.73
LogP ≤ 59.92
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

decane;phthalic acid
CID 158763790
hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide
CID 67301820
sodium;2-hydroxybenzoic acid;octadecan-1-one
CID 174913816
butan-1-amine;2-hydroxybenzoic acid
CID 173067655
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
1-butoxybutane;2-hydroxybenzoic acid
CID 160692059
2-hydroxybenzoic acid;octyl nitrite
CID 160599086
calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol
CID 174944972
heptan-3-ol;2-hydroxybenzoic acid
CID 158076933
CID 87183669
CID 87183669
bis(2-hydroxybenzoic acid);sulfane
CID 172742301
2-hydroxybenzoic acid;silver
CID 87326670

Frequently Asked Questions

What is the IUPAC name of docosane;2-hydroxybenzoic acid?
The IUPAC name of docosane;2-hydroxybenzoic acid (CID 161423500) is docosane;2-hydroxybenzoic acid.
What is the SMILES notation for docosane;2-hydroxybenzoic acid?
The canonical SMILES for docosane;2-hydroxybenzoic acid is CCCCCCCCCCCCCCCCCCCCCC.O=C(O)c1ccccc1O.
What is the InChIKey of docosane;2-hydroxybenzoic acid?
The InChIKey is VXAWCTTXEDRMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46.C7H6O3/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;8-6-4-2-1-3-5(6)7(9)10/h3-22H2,1-2H3;1-4,8H,(H,9,10).
What are the key properties of docosane;2-hydroxybenzoic acid?
docosane;2-hydroxybenzoic acid has a molecular weight of 448.73 g/mol, XLogP of 9.92, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosane;2-hydroxybenzoic acid is sourced from PubChem (CID 161423500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).