[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate

C29H42O3 — CID 71326283

IUPAC[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-28(31)32-27-22-18-25(19-23-27)29(2,3)24-16-20-26(30)21-17-24/h16-23,30H,4-15H2,1-3H3
InChIKeyIRBOWLNBYLOCNO-UHFFFAOYSA-N
MW438.65 g/mol
LogP8.32
Rot. Bonds15

About [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate

[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate (PubChem CID 71326283) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate.

Molecular Properties

Compound Name[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
PubChem CID71326283
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-28(31)32-27-22-18-25(19-23-27)29(2,3)24-16-20-26(30)21-17-24/h16-23,30H,4-15H2,1-3H3
InChIKeyIRBOWLNBYLOCNO-UHFFFAOYSA-N
XLogP8.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 58.32
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

4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)
CID 90370413
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
decanedioic acid;4-[(4-hydroxyphenyl)disulfanyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol;10-O-[4-[[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]disulfanyl]phenyl] 1-O-[4-[2-[4-[4-(2-phenylpropan-2-yl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] decanedioate
CID 159874478
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl dopentacontanoate
CID 139682818
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate?
The IUPAC name of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate (CID 71326283) is [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate.
What is the SMILES notation for [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate?
The canonical SMILES for [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate is CCCCCCCCCCCCCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1.
What is the InChIKey of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate?
The InChIKey is IRBOWLNBYLOCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-28(31)32-27-22-18-25(19-23-27)29(2,3)24-16-20-26(30)21-17-24/h16-23,30H,4-15H2,1-3H3.
What are the key properties of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate?
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate has a molecular weight of 438.65 g/mol, XLogP of 8.32, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate is sourced from PubChem (CID 71326283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).