hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid

C26H36O6 — CID 161294107

IUPAChexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid
SMILESCCCCCCOC(=O)c1ccc(O)cc1.CCCCCCc1cc(O)ccc1C(=O)O
InChIInChI=1S/2C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11;1-2-3-4-5-6-10-9-11(14)7-8-12(10)13(15)16/h6-9,14H,2-5,10H2,1H3;7-9,14H,2-6H2,1H3,(H,15,16)
InChIKeyVGTBDCMCDZZIIR-UHFFFAOYSA-N
MW444.57 g/mol
LogP6.34
Rot. Bonds12

About hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid

hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid (PubChem CID 161294107) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid.

Molecular Properties

Compound Namehexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid
PubChem CID161294107
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Namehexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid
SMILESCCCCCCOC(=O)c1ccc(O)cc1.CCCCCCc1cc(O)ccc1C(=O)O
InChIInChI=1S/2C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11;1-2-3-4-5-6-10-9-11(14)7-8-12(10)13(15)16/h6-9,14H,2-5,10H2,1H3;7-9,14H,2-6H2,1H3,(H,15,16)
InChIKeyVGTBDCMCDZZIIR-UHFFFAOYSA-N
XLogP6.34
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
4-hydroxy-2-pentylbenzoic acid
CID 23618603
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butane;docosyl 4-hydroxybenzoate
CID 175271638
4-decoxycarbonylphthalic acid
CID 22757980
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
2-heptadecylterephthalic acid
CID 19597057
2-[10-(2-carboxy-5-hydroxyphenyl)decyl]-4-hydroxybenzoic acid
CID 70479873
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631965
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984

Frequently Asked Questions

What is the IUPAC name of hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid?
The IUPAC name of hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid (CID 161294107) is hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid.
What is the SMILES notation for hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid?
The canonical SMILES for hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid is CCCCCCOC(=O)c1ccc(O)cc1.CCCCCCc1cc(O)ccc1C(=O)O.
What is the InChIKey of hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid?
The InChIKey is VGTBDCMCDZZIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11;1-2-3-4-5-6-10-9-11(14)7-8-12(10)13(15)16/h6-9,14H,2-5,10H2,1H3;7-9,14H,2-6H2,1H3,(H,15,16).
What are the key properties of hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid?
hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid has a molecular weight of 444.57 g/mol, XLogP of 6.34, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid is sourced from PubChem (CID 161294107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).