[2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone

C35H46O2 — CID 151609819

IUPAC[2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone
SMILESCCCCCCCCc1ccc(C(=O)c2ccccc2)c(-c2cc(C(C)(C)CC(C)(C)C)ccc2O)c1
InChIInChI=1S/C35H46O2/c1-7-8-9-10-11-13-16-26-19-21-29(33(37)27-17-14-12-15-18-27)30(23-26)31-24-28(20-22-32(31)36)35(5,6)25-34(2,3)4/h12,14-15,17-24,36H,7-11,13,16,25H2,1-6H3
InChIKeyQMGHAJOJZONKHQ-UHFFFAOYSA-N
MW498.75 g/mol
LogP9.91
Rot. Bonds12

About [2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone

[2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone (PubChem CID 151609819) has the molecular formula C35H46O2 and a molecular weight of 498.75 g/mol. Its IUPAC name is [2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone
PubChem CID151609819
Molecular FormulaC35H46O2
Molecular Weight498.75 g/mol
Exact Mass498.35
IUPAC Name[2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone
SMILESCCCCCCCCc1ccc(C(=O)c2ccccc2)c(-c2cc(C(C)(C)CC(C)(C)C)ccc2O)c1
InChIInChI=1S/C35H46O2/c1-7-8-9-10-11-13-16-26-19-21-29(33(37)27-17-14-12-15-18-27)30(23-26)31-24-28(20-22-32(31)36)35(5,6)25-34(2,3)4/h12,14-15,17-24,36H,7-11,13,16,25H2,1-6H3
InChIKeyQMGHAJOJZONKHQ-UHFFFAOYSA-N
XLogP9.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-hexyl-2-hydroxyphenyl)-phenylmethanone
CID 139676906
4-hexyl-2-(2-hydroxyphenyl)phenol
CID 139699928
4-pentyl-2-phenylphenol
CID 154147556
[4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone
CID 58352220
(2,4-dibutylphenyl)-phenylmethanone
CID 154224122
(4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone
CID 174471855
2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 146439591
(2,4-dihydroxyphenyl)-(4-dodecyl-2-hydroxyphenyl)methanone
CID 23069369
2-(2-methylbutan-2-yl)-4-nonylphenol
CID 139606496
2-(9H-fluoren-1-yl)-4-nonylphenol
CID 152722460
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole
CID 155126723

Frequently Asked Questions

What is the IUPAC name of [2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone?
The IUPAC name of [2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone (CID 151609819) is [2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone.
What is the SMILES notation for [2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone?
The canonical SMILES for [2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone is CCCCCCCCc1ccc(C(=O)c2ccccc2)c(-c2cc(C(C)(C)CC(C)(C)C)ccc2O)c1.
What is the InChIKey of [2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone?
The InChIKey is QMGHAJOJZONKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O2/c1-7-8-9-10-11-13-16-26-19-21-29(33(37)27-17-14-12-15-18-27)30(23-26)31-24-28(20-22-32(31)36)35(5,6)25-34(2,3)4/h12,14-15,17-24,36H,7-11,13,16,25H2,1-6H3.
What are the key properties of [2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone?
[2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone has a molecular weight of 498.75 g/mol, XLogP of 9.91, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone is sourced from PubChem (CID 151609819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).