4-benzyl-2-phenoxynonane-1,3-diol

C22H30O3 — CID 91395033

IUPAC4-benzyl-2-phenoxynonane-1,3-diol
SMILESCCCCCC(Cc1ccccc1)C(O)C(CO)Oc1ccccc1
InChIInChI=1S/C22H30O3/c1-2-3-6-13-19(16-18-11-7-4-8-12-18)22(24)21(17-23)25-20-14-9-5-10-15-20/h4-5,7-12,14-15,19,21-24H,2-3,6,13,16-17H2,1H3
InChIKeyQHYCLIJLLZEEQK-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.23
Rot. Bonds11

About 4-benzyl-2-phenoxynonane-1,3-diol

4-benzyl-2-phenoxynonane-1,3-diol (PubChem CID 91395033) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 4-benzyl-2-phenoxynonane-1,3-diol.

Molecular Properties

Compound Name4-benzyl-2-phenoxynonane-1,3-diol
PubChem CID91395033
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name4-benzyl-2-phenoxynonane-1,3-diol
SMILESCCCCCC(Cc1ccccc1)C(O)C(CO)Oc1ccccc1
InChIInChI=1S/C22H30O3/c1-2-3-6-13-19(16-18-11-7-4-8-12-18)22(24)21(17-23)25-20-14-9-5-10-15-20/h4-5,7-12,14-15,19,21-24H,2-3,6,13,16-17H2,1H3
InChIKeyQHYCLIJLLZEEQK-UHFFFAOYSA-N
XLogP4.23
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.23
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

1-phenoxyhexadecan-1-ol
CID 140512988
2-methyl-4-phenoxypentane-1,3,5-triol
CID 146305712
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
2-benzyloctadecan-1-ol
CID 67814123
undecan-6-yloxybenzene
CID 130316504
3-amino-2-benzyltetradecane-1,1-diol
CID 67318638
tetracosan-8-yloxybenzene
CID 154135377
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
2-(1-phenylheptan-2-yl)butanedioic acid
CID 175459983
3-benzyl-1-nitrononan-2-ol
CID 141435156

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-phenoxynonane-1,3-diol?
The IUPAC name of 4-benzyl-2-phenoxynonane-1,3-diol (CID 91395033) is 4-benzyl-2-phenoxynonane-1,3-diol.
What is the SMILES notation for 4-benzyl-2-phenoxynonane-1,3-diol?
The canonical SMILES for 4-benzyl-2-phenoxynonane-1,3-diol is CCCCCC(Cc1ccccc1)C(O)C(CO)Oc1ccccc1.
What is the InChIKey of 4-benzyl-2-phenoxynonane-1,3-diol?
The InChIKey is QHYCLIJLLZEEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-2-3-6-13-19(16-18-11-7-4-8-12-18)22(24)21(17-23)25-20-14-9-5-10-15-20/h4-5,7-12,14-15,19,21-24H,2-3,6,13,16-17H2,1H3.
What are the key properties of 4-benzyl-2-phenoxynonane-1,3-diol?
4-benzyl-2-phenoxynonane-1,3-diol has a molecular weight of 342.48 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-phenoxynonane-1,3-diol is sourced from PubChem (CID 91395033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).