hexadecane;4-hydroxybenzoic acid

C23H40O3 — CID 66671223

IUPAChexadecane;4-hydroxybenzoic acid
SMILESCCCCCCCCCCCCCCCC.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C16H34.C7H6O3/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;8-6-3-1-5(2-4-6)7(9)10/h3-16H2,1-2H3;1-4,8H,(H,9,10)
InChIKeyUAKKQDRKWBLJDU-UHFFFAOYSA-N
MW364.57 g/mol
LogP7.58
Rot. Bonds14

About hexadecane;4-hydroxybenzoic acid

hexadecane;4-hydroxybenzoic acid (PubChem CID 66671223) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is hexadecane;4-hydroxybenzoic acid.

Molecular Properties

Compound Namehexadecane;4-hydroxybenzoic acid
PubChem CID66671223
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Namehexadecane;4-hydroxybenzoic acid
SMILESCCCCCCCCCCCCCCCC.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C16H34.C7H6O3/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;8-6-3-1-5(2-4-6)7(9)10/h3-16H2,1-2H3;1-4,8H,(H,9,10)
InChIKeyUAKKQDRKWBLJDU-UHFFFAOYSA-N
XLogP7.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 57.58
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

4-hydroxy(11C)benzoic acid
CID 11275035
4-hydroxybenzoic acid;3-methylheptane
CID 66663294
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
4-hydroxybenzoic acid;silver
CID 88784168
4-hydroxybenzoic acid;decahydrate
CID 140502755
4-hydroxybenzoic acid;tetrahydrate
CID 158154319
4-ethylphenol;4-hydroxybenzoic acid
CID 158740772
4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
CID 70601165
benzoic acid;tridecan-1-ol
CID 67710151
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
2-amino-4-octadecylphenol;4-hydroxybenzoic acid;methane
CID 70372550

Frequently Asked Questions

What is the IUPAC name of hexadecane;4-hydroxybenzoic acid?
The IUPAC name of hexadecane;4-hydroxybenzoic acid (CID 66671223) is hexadecane;4-hydroxybenzoic acid.
What is the SMILES notation for hexadecane;4-hydroxybenzoic acid?
The canonical SMILES for hexadecane;4-hydroxybenzoic acid is CCCCCCCCCCCCCCCC.O=C(O)c1ccc(O)cc1.
What is the InChIKey of hexadecane;4-hydroxybenzoic acid?
The InChIKey is UAKKQDRKWBLJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34.C7H6O3/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;8-6-3-1-5(2-4-6)7(9)10/h3-16H2,1-2H3;1-4,8H,(H,9,10).
What are the key properties of hexadecane;4-hydroxybenzoic acid?
hexadecane;4-hydroxybenzoic acid has a molecular weight of 364.57 g/mol, XLogP of 7.58, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane;4-hydroxybenzoic acid is sourced from PubChem (CID 66671223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).