10-hydroxydecyl 4-(2-phenylphenyl)benzoate

C29H34O3 — CID 139650314

IUPAC10-hydroxydecyl 4-(2-phenylphenyl)benzoate
SMILESO=C(OCCCCCCCCCCO)c1ccc(-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C29H34O3/c30-22-12-5-3-1-2-4-6-13-23-32-29(31)26-20-18-25(19-21-26)28-17-11-10-16-27(28)24-14-8-7-9-15-24/h7-11,14-21,30H,1-6,12-13,22-23H2
InChIKeyQRAKMJXOUUVXTK-UHFFFAOYSA-N
MW430.59 g/mol
LogP7.29
Rot. Bonds13

About 10-hydroxydecyl 4-(2-phenylphenyl)benzoate

10-hydroxydecyl 4-(2-phenylphenyl)benzoate (PubChem CID 139650314) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 10-hydroxydecyl 4-(2-phenylphenyl)benzoate.

Molecular Properties

Compound Name10-hydroxydecyl 4-(2-phenylphenyl)benzoate
PubChem CID139650314
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Name10-hydroxydecyl 4-(2-phenylphenyl)benzoate
SMILESO=C(OCCCCCCCCCCO)c1ccc(-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C29H34O3/c30-22-12-5-3-1-2-4-6-13-23-32-29(31)26-20-18-25(19-21-26)28-17-11-10-16-27(28)24-14-8-7-9-15-24/h7-11,14-21,30H,1-6,12-13,22-23H2
InChIKeyQRAKMJXOUUVXTK-UHFFFAOYSA-N
XLogP7.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
CID 139650319
2-hydroxyethyl 4-(2-phenylphenyl)benzoate
CID 139650323
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
4-hydroxybutyl 3-fluoro-4-phenylbenzoate
CID 91376358
ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate
CID 159899661
octyl 4-(2-chlorophenyl)benzoate
CID 13072337
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
pentyl 4-(2-phenylbenzoyl)benzoate
CID 118469468

Frequently Asked Questions

What is the IUPAC name of 10-hydroxydecyl 4-(2-phenylphenyl)benzoate?
The IUPAC name of 10-hydroxydecyl 4-(2-phenylphenyl)benzoate (CID 139650314) is 10-hydroxydecyl 4-(2-phenylphenyl)benzoate.
What is the SMILES notation for 10-hydroxydecyl 4-(2-phenylphenyl)benzoate?
The canonical SMILES for 10-hydroxydecyl 4-(2-phenylphenyl)benzoate is O=C(OCCCCCCCCCCO)c1ccc(-c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 10-hydroxydecyl 4-(2-phenylphenyl)benzoate?
The InChIKey is QRAKMJXOUUVXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O3/c30-22-12-5-3-1-2-4-6-13-23-32-29(31)26-20-18-25(19-21-26)28-17-11-10-16-27(28)24-14-8-7-9-15-24/h7-11,14-21,30H,1-6,12-13,22-23H2.
What are the key properties of 10-hydroxydecyl 4-(2-phenylphenyl)benzoate?
10-hydroxydecyl 4-(2-phenylphenyl)benzoate has a molecular weight of 430.59 g/mol, XLogP of 7.29, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxydecyl 4-(2-phenylphenyl)benzoate is sourced from PubChem (CID 139650314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).