1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one

C36H56O3 — CID 152781385

IUPAC1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one
SMILESCCCCCCCCCCCCCCCCCC(O)c1ccc(Oc2ccc(C(=O)C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C36H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(37)31-24-27-34(29(2)28-31)39-32-25-22-30(23-26-32)35(38)36(3,4)5/h22-28,33,37H,6-21H2,1-5H3
InChIKeyZRVYQQXPQRNKDM-UHFFFAOYSA-N
MW536.84 g/mol
LogP11.31
Rot. Bonds20

About 1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one

1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one (PubChem CID 152781385) has the molecular formula C36H56O3 and a molecular weight of 536.84 g/mol. Its IUPAC name is 1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one
PubChem CID152781385
Molecular FormulaC36H56O3
Molecular Weight536.84 g/mol
Exact Mass536.42
IUPAC Name1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one
SMILESCCCCCCCCCCCCCCCCCC(O)c1ccc(Oc2ccc(C(=O)C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C36H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(37)31-24-27-34(29(2)28-31)39-32-25-22-30(23-26-32)35(38)36(3,4)5/h22-28,33,37H,6-21H2,1-5H3
InChIKeyZRVYQQXPQRNKDM-UHFFFAOYSA-N
XLogP11.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.84
LogP ≤ 511.31
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

1-(4-methoxy-3-methylphenyl)decan-1-ol
CID 65148116
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
CID 59409741
1-(4-chloro-3-methylphenyl)nonan-1-ol
CID 115784046
1-[4-(1-hydroxyoctadecyl)phenyl]ethanone
CID 175118558
1-(4-chloro-3-methylphenyl)hexan-1-ol
CID 115784456
(1S)-1-(4-methoxy-3-methylphenyl)butan-1-ol
CID 39239112
5-(1-hydroxydodecyl)-2-methoxyphenol
CID 139789005
1-(4-methoxy-3-methylphenyl)decan-1-amine
CID 65448006
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
1-(3-bromo-4-methylphenyl)octan-1-ol
CID 115783206
1-(3-fluoro-4-methoxyphenyl)undecan-1-ol
CID 65151223
1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
CID 59409785

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one (CID 152781385) is 1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one is CCCCCCCCCCCCCCCCCC(O)c1ccc(Oc2ccc(C(=O)C(C)(C)C)cc2)c(C)c1.
What is the InChIKey of 1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is ZRVYQQXPQRNKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(37)31-24-27-34(29(2)28-31)39-32-25-22-30(23-26-32)35(38)36(3,4)5/h22-28,33,37H,6-21H2,1-5H3.
What are the key properties of 1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one?
1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 536.84 g/mol, XLogP of 11.31, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-hydroxyoctadecyl)-2-methylphenoxy]phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 152781385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).