1-diethoxyphosphoryl-1-phenyldodecan-1-ol

C22H39O4P — CID 135062703

IUPAC1-diethoxyphosphoryl-1-phenyldodecan-1-ol
SMILESCCCCCCCCCCCC(O)(c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C22H39O4P/c1-4-7-8-9-10-11-12-13-17-20-22(23,21-18-15-14-16-19-21)27(24,25-5-2)26-6-3/h14-16,18-19,23H,4-13,17,20H2,1-3H3
InChIKeyJCUOKQAPEQVFQW-UHFFFAOYSA-N
MW398.52 g/mol
LogP7.02
Rot. Bonds16

About 1-diethoxyphosphoryl-1-phenyldodecan-1-ol

1-diethoxyphosphoryl-1-phenyldodecan-1-ol (PubChem CID 135062703) has the molecular formula C22H39O4P and a molecular weight of 398.52 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1-phenyldodecan-1-ol.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1-phenyldodecan-1-ol
PubChem CID135062703
Molecular FormulaC22H39O4P
Molecular Weight398.52 g/mol
Exact Mass398.26
IUPAC Name1-diethoxyphosphoryl-1-phenyldodecan-1-ol
SMILESCCCCCCCCCCCC(O)(c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C22H39O4P/c1-4-7-8-9-10-11-12-13-17-20-22(23,21-18-15-14-16-19-21)27(24,25-5-2)26-6-3/h14-16,18-19,23H,4-13,17,20H2,1-3H3
InChIKeyJCUOKQAPEQVFQW-UHFFFAOYSA-N
XLogP7.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-phenyltetradecan-5-ol
CID 175223116
5-phenylundecan-5-ol
CID 175525363
(8-nonyl-8-phenylheptadecyl) dihydrogen phosphate
CID 141475545
tris(1,1-diphenyltridecyl) phosphate
CID 87921329
10-phenylnonadecane-1,10-diol
CID 159665017
1-methoxy-2-phenylheptan-2-ol
CID 103465294
(1-hydroxy-1-phenyltridecyl)-trimethylazanium iodide
CID 22748666
CID 135069012
CID 135069012
2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one
CID 42646894
(1S)-1-dimethoxyphosphoryl-1-phenylpropan-1-ol
CID 125471750
2-nonyl-2-phenylpropanedioic acid
CID 70554602
(1-ethoxy-1-phenyldecyl)benzene
CID 150440609

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-1-phenyldodecan-1-ol?
The IUPAC name of 1-diethoxyphosphoryl-1-phenyldodecan-1-ol (CID 135062703) is 1-diethoxyphosphoryl-1-phenyldodecan-1-ol.
What is the SMILES notation for 1-diethoxyphosphoryl-1-phenyldodecan-1-ol?
The canonical SMILES for 1-diethoxyphosphoryl-1-phenyldodecan-1-ol is CCCCCCCCCCCC(O)(c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-1-phenyldodecan-1-ol?
The InChIKey is JCUOKQAPEQVFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39O4P/c1-4-7-8-9-10-11-12-13-17-20-22(23,21-18-15-14-16-19-21)27(24,25-5-2)26-6-3/h14-16,18-19,23H,4-13,17,20H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-1-phenyldodecan-1-ol?
1-diethoxyphosphoryl-1-phenyldodecan-1-ol has a molecular weight of 398.52 g/mol, XLogP of 7.02, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1-phenyldodecan-1-ol is sourced from PubChem (CID 135062703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).