[2-(2-hydroxydodecoxy)phenyl]-phenylmethanone

C25H34O3 — CID 54446006

IUPAC[2-(2-hydroxydodecoxy)phenyl]-phenylmethanone
SMILESCCCCCCCCCCC(O)COc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C25H34O3/c1-2-3-4-5-6-7-8-12-17-22(26)20-28-24-19-14-13-18-23(24)25(27)21-15-10-9-11-16-21/h9-11,13-16,18-19,22,26H,2-8,12,17,20H2,1H3
InChIKeyWROAQERQWOQECA-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.19
Rot. Bonds14

About [2-(2-hydroxydodecoxy)phenyl]-phenylmethanone

[2-(2-hydroxydodecoxy)phenyl]-phenylmethanone (PubChem CID 54446006) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is [2-(2-hydroxydodecoxy)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(2-hydroxydodecoxy)phenyl]-phenylmethanone
PubChem CID54446006
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name[2-(2-hydroxydodecoxy)phenyl]-phenylmethanone
SMILESCCCCCCCCCCC(O)COc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C25H34O3/c1-2-3-4-5-6-7-8-12-17-22(26)20-28-24-19-14-13-18-23(24)25(27)21-15-10-9-11-16-21/h9-11,13-16,18-19,22,26H,2-8,12,17,20H2,1H3
InChIKeyWROAQERQWOQECA-UHFFFAOYSA-N
XLogP6.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.19
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

[2-(2-hydroxydodecyl)phenyl]-phenylmethanone
CID 54510367
[2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone
CID 59269946
2-(3-hydroxyhexadecoxy)benzoic acid
CID 139706137
1-[2-[(E)-prop-1-enyl]phenoxy]tetradecan-2-ol
CID 155122599
2-hydroxyhexyl 2-benzoylbenzoate
CID 155068883
1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione
CID 59269944
(2-benzoylphenoxy)-dimethyl-tetracosan-7-ylazanium bromide
CID 118452988
phenyl-(2-propoxyphenyl)methanone
CID 15556308
1-phenoxytetradecan-2-ol
CID 11609222
1-naphthalen-1-yloxyundecan-2-ol
CID 2793899
sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
CID 23618020
(2-benzoylphenoxy)-henicosan-4-yl-dimethylazanium chloride
CID 118453000

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxydodecoxy)phenyl]-phenylmethanone?
The IUPAC name of [2-(2-hydroxydodecoxy)phenyl]-phenylmethanone (CID 54446006) is [2-(2-hydroxydodecoxy)phenyl]-phenylmethanone.
What is the SMILES notation for [2-(2-hydroxydodecoxy)phenyl]-phenylmethanone?
The canonical SMILES for [2-(2-hydroxydodecoxy)phenyl]-phenylmethanone is CCCCCCCCCCC(O)COc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2-hydroxydodecoxy)phenyl]-phenylmethanone?
The InChIKey is WROAQERQWOQECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-2-3-4-5-6-7-8-12-17-22(26)20-28-24-19-14-13-18-23(24)25(27)21-15-10-9-11-16-21/h9-11,13-16,18-19,22,26H,2-8,12,17,20H2,1H3.
What are the key properties of [2-(2-hydroxydodecoxy)phenyl]-phenylmethanone?
[2-(2-hydroxydodecoxy)phenyl]-phenylmethanone has a molecular weight of 382.54 g/mol, XLogP of 6.19, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxydodecoxy)phenyl]-phenylmethanone is sourced from PubChem (CID 54446006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).