2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol

C22H25O2P — CID 162416925

IUPAC2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol
SMILESCC(CO)(CP(=O)(c1ccccc1)c1ccccc1)C1C=CCC=C1
InChIInChI=1S/C22H25O2P/c1-22(17-23,19-11-5-2-6-12-19)18-25(24,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h3-16,19,23H,2,17-18H2,1H3
InChIKeyAIDCJSCDSMQBLH-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.13
Rot. Bonds6

About 2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol

2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol (PubChem CID 162416925) has the molecular formula C22H25O2P and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol
PubChem CID162416925
Molecular FormulaC22H25O2P
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol
SMILESCC(CO)(CP(=O)(c1ccccc1)c1ccccc1)C1C=CCC=C1
InChIInChI=1S/C22H25O2P/c1-22(17-23,19-11-5-2-6-12-19)18-25(24,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h3-16,19,23H,2,17-18H2,1H3
InChIKeyAIDCJSCDSMQBLH-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2-diethylphosphoryl-2-methylpropyl)-phenylphosphoryl]benzene
CID 1378145
[3-(diphenylphosphorylmethyl)-3-methyloxiran-2-yl]methanol
CID 14928748
2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 164684544
1-diphenylphosphoryl-3,3-dimethylbutan-2-one
CID 2752007
[diphenylphosphorylmethyl(phenyl)phosphoryl]benzene;terbium(3+)
CID 170659309
N-(2-diphenylphosphorylethyl)-2-methylpropan-2-amine
CID 15502817
[(2S,3R)-4-diphenylphosphoryl-2,3-dihydroxy-3-methylbutyl] methanesulfonate
CID 10046409
[(6R)-6-[(S)-(tert-butylamino)-phenylmethyl]cyclohexa-1,4-dien-1-yl]-phenylphosphinic acid
CID 11132695
(2S,3R)-1-diphenylphosphoryl-3-phenylbutane-2,3-diol
CID 10522910
(2S)-1-[tert-butyl(phenyl)phosphoryl]propan-2-ol
CID 102355280
(2R,3R)-1-diphenylphosphoryl-4-(4-hydroxyphenyl)sulfanyl-2-methylbutane-2,3-diol
CID 10342529
1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene
CID 157079624

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol?
The IUPAC name of 2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol (CID 162416925) is 2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol.
What is the SMILES notation for 2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol?
The canonical SMILES for 2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol is CC(CO)(CP(=O)(c1ccccc1)c1ccccc1)C1C=CCC=C1.
What is the InChIKey of 2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol?
The InChIKey is AIDCJSCDSMQBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25O2P/c1-22(17-23,19-11-5-2-6-12-19)18-25(24,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h3-16,19,23H,2,17-18H2,1H3.
What are the key properties of 2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol?
2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol has a molecular weight of 352.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,5-dien-1-yl-3-diphenylphosphoryl-2-methylpropan-1-ol is sourced from PubChem (CID 162416925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).