1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one

C20H37O4P — CID 23002045

IUPAC1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)P(=O)(OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C20H37O4P/c1-3-5-12-17(4-2)20(21)25(22,23-18-13-8-6-9-14-18)24-19-15-10-7-11-16-19/h17-19H,3-16H2,1-2H3
InChIKeyHWBCCWNDQRXSBT-UHFFFAOYSA-N
MW372.49 g/mol
LogP6.62
Rot. Bonds10

About 1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one

1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one (PubChem CID 23002045) has the molecular formula C20H37O4P and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one
PubChem CID23002045
Molecular FormulaC20H37O4P
Molecular Weight372.49 g/mol
Exact Mass372.24
IUPAC Name1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)P(=O)(OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C20H37O4P/c1-3-5-12-17(4-2)20(21)25(22,23-18-13-8-6-9-14-18)24-19-15-10-7-11-16-19/h17-19H,3-16H2,1-2H3
InChIKeyHWBCCWNDQRXSBT-UHFFFAOYSA-N
XLogP6.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyloxy-3-ethylheptan-2-one
CID 134575358
cyclohexyloxy(dodecyl)phosphinic acid
CID 174792280
cyclohexyl butanoate;2-ethylhexanoic acid;zinc
CID 175558341
1-dicyclopentyloxyphosphorylbutan-1-one
CID 23002147
N-cyclooctyl-2-ethylhexanamide
CID 3989939
[butoxy(butyl)phosphoryl]oxycyclohexane
CID 87506579
3-cyclohexyloxycarbonylheptanoic acid
CID 175582119
N-cyclopentyl-2-ethylhexanamide
CID 4146053
cyclohexane;2-ethylhexanoic acid;nickel
CID 174366727
2-cyclohexylpropan-2-yl 2-ethylhexaneperoxoate
CID 71344963
bis(2-ethylhexoxy)phosphoryl-cyclohexylmethanone
CID 87699438
cyclohexyl carbonate;tetrabutylphosphanium
CID 66627330

Frequently Asked Questions

What is the IUPAC name of 1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one?
The IUPAC name of 1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one (CID 23002045) is 1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one.
What is the SMILES notation for 1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one?
The canonical SMILES for 1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one is CCCCC(CC)C(=O)P(=O)(OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of 1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one?
The InChIKey is HWBCCWNDQRXSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37O4P/c1-3-5-12-17(4-2)20(21)25(22,23-18-13-8-6-9-14-18)24-19-15-10-7-11-16-19/h17-19H,3-16H2,1-2H3.
What are the key properties of 1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one?
1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one has a molecular weight of 372.49 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dicyclohexyloxyphosphoryl-2-ethylhexan-1-one is sourced from PubChem (CID 23002045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).