1,2-bis(2-hydroxyphenyl)hexadecan-1-one

C28H40O3 — CID 142761860

IUPAC1,2-bis(2-hydroxyphenyl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCC(C(=O)c1ccccc1O)c1ccccc1O
InChIInChI=1S/C28H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-24(23-18-14-16-21-26(23)29)28(31)25-20-15-17-22-27(25)30/h14-18,20-22,24,29-30H,2-13,19H2,1H3
InChIKeyHBVOUWJYJKNVGB-UHFFFAOYSA-N
MW424.63 g/mol
LogP8.16
Rot. Bonds16

About 1,2-bis(2-hydroxyphenyl)hexadecan-1-one

1,2-bis(2-hydroxyphenyl)hexadecan-1-one (PubChem CID 142761860) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 1,2-bis(2-hydroxyphenyl)hexadecan-1-one.

Molecular Properties

Compound Name1,2-bis(2-hydroxyphenyl)hexadecan-1-one
PubChem CID142761860
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name1,2-bis(2-hydroxyphenyl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCC(C(=O)c1ccccc1O)c1ccccc1O
InChIInChI=1S/C28H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-24(23-18-14-16-21-26(23)29)28(31)25-20-15-17-22-27(25)30/h14-18,20-22,24,29-30H,2-13,19H2,1H3
InChIKeyHBVOUWJYJKNVGB-UHFFFAOYSA-N
XLogP8.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-tetradecan-3-ylphenol
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2-dodecan-3-ylphenol
CID 12820018
2-(1,1,1-trimethoxydecan-2-yl)phenol
CID 150274664
2-(1-hydrazinylheptyl)phenol
CID 155127911
ethane;hexane;2-hydroxybenzamide
CID 143703157
7-(2-hydroxyphenyl)octadecanoic acid
CID 101311355
2-(2-methyltetradecan-3-yl)phenol
CID 66867142
2-(10-octyldocosan-11-yl)phenol
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2-(9-heptylhenicosan-10-yl)phenol
CID 66867451

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-hydroxyphenyl)hexadecan-1-one?
The IUPAC name of 1,2-bis(2-hydroxyphenyl)hexadecan-1-one (CID 142761860) is 1,2-bis(2-hydroxyphenyl)hexadecan-1-one.
What is the SMILES notation for 1,2-bis(2-hydroxyphenyl)hexadecan-1-one?
The canonical SMILES for 1,2-bis(2-hydroxyphenyl)hexadecan-1-one is CCCCCCCCCCCCCCC(C(=O)c1ccccc1O)c1ccccc1O.
What is the InChIKey of 1,2-bis(2-hydroxyphenyl)hexadecan-1-one?
The InChIKey is HBVOUWJYJKNVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-24(23-18-14-16-21-26(23)29)28(31)25-20-15-17-22-27(25)30/h14-18,20-22,24,29-30H,2-13,19H2,1H3.
What are the key properties of 1,2-bis(2-hydroxyphenyl)hexadecan-1-one?
1,2-bis(2-hydroxyphenyl)hexadecan-1-one has a molecular weight of 424.63 g/mol, XLogP of 8.16, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-hydroxyphenyl)hexadecan-1-one is sourced from PubChem (CID 142761860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).