(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate

C25H34O3 — CID 54026467

IUPAC(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate
SMILESCCCCCCc1ccccc1OC(=O)c1cccc(CCCCCC)c1O
InChIInChI=1S/C25H34O3/c1-3-5-7-9-14-20-15-11-12-19-23(20)28-25(27)22-18-13-17-21(24(22)26)16-10-8-6-4-2/h11-13,15,17-19,26H,3-10,14,16H2,1-2H3
InChIKeyLCNLXLKSMOSUGA-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.86
Rot. Bonds12

About (2-hexylphenyl) 3-hexyl-2-hydroxybenzoate

(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate (PubChem CID 54026467) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (2-hexylphenyl) 3-hexyl-2-hydroxybenzoate.

Molecular Properties

Compound Name(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate
PubChem CID54026467
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate
SMILESCCCCCCc1ccccc1OC(=O)c1cccc(CCCCCC)c1O
InChIInChI=1S/C25H34O3/c1-3-5-7-9-14-20-15-11-12-19-23(20)28-25(27)22-18-13-17-21(24(22)26)16-10-8-6-4-2/h11-13,15,17-19,26H,3-10,14,16H2,1-2H3
InChIKeyLCNLXLKSMOSUGA-UHFFFAOYSA-N
XLogP6.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-pentylphenyl) 2-phenylbenzoate
CID 150686232
3-heptyl-2-hydroxybenzoic acid
CID 67845198
methyl 2-(2-hexadecylphenoxy)carbonyloxybenzoate
CID 22994794
(2-hexylphenyl) propanoate
CID 173224312
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
2-docosylbenzenecarboperoxoic acid
CID 90868590
3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
CID 101305922
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
(2-pentylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
CID 87421386

Frequently Asked Questions

What is the IUPAC name of (2-hexylphenyl) 3-hexyl-2-hydroxybenzoate?
The IUPAC name of (2-hexylphenyl) 3-hexyl-2-hydroxybenzoate (CID 54026467) is (2-hexylphenyl) 3-hexyl-2-hydroxybenzoate.
What is the SMILES notation for (2-hexylphenyl) 3-hexyl-2-hydroxybenzoate?
The canonical SMILES for (2-hexylphenyl) 3-hexyl-2-hydroxybenzoate is CCCCCCc1ccccc1OC(=O)c1cccc(CCCCCC)c1O.
What is the InChIKey of (2-hexylphenyl) 3-hexyl-2-hydroxybenzoate?
The InChIKey is LCNLXLKSMOSUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-3-5-7-9-14-20-15-11-12-19-23(20)28-25(27)22-18-13-17-21(24(22)26)16-10-8-6-4-2/h11-13,15,17-19,26H,3-10,14,16H2,1-2H3.
What are the key properties of (2-hexylphenyl) 3-hexyl-2-hydroxybenzoate?
(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate has a molecular weight of 382.54 g/mol, XLogP of 6.86, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexylphenyl) 3-hexyl-2-hydroxybenzoate is sourced from PubChem (CID 54026467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).