1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one

C18H35O6P — CID 121355402

IUPAC1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one
SMILESCCOP(=O)(CC(=O)CCCCCCCOC1CCCCO1)OCC
InChIInChI=1S/C18H35O6P/c1-3-23-25(20,24-4-2)16-17(19)12-8-6-5-7-10-14-21-18-13-9-11-15-22-18/h18H,3-16H2,1-2H3
InChIKeyCRQYKYRFEYVUOF-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.71
Rot. Bonds15

About 1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one

1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one (PubChem CID 121355402) has the molecular formula C18H35O6P and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one.

Molecular Properties

Compound Name1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one
PubChem CID121355402
Molecular FormulaC18H35O6P
Molecular Weight378.45 g/mol
Exact Mass378.22
IUPAC Name1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one
SMILESCCOP(=O)(CC(=O)CCCCCCCOC1CCCCO1)OCC
InChIInChI=1S/C18H35O6P/c1-3-23-25(20,24-4-2)16-17(19)12-8-6-5-7-10-14-21-18-13-9-11-15-22-18/h18H,3-16H2,1-2H3
InChIKeyCRQYKYRFEYVUOF-UHFFFAOYSA-N
XLogP4.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[7-(oxan-2-yloxy)-2-oxoheptyl]phosphonic acid
CID 70606312
(2S)-2-(10-diethoxyphosphoryldecoxy)oxolane
CID 129383709
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
(10R)-1,10-bis(oxan-2-yloxy)undecan-6-one
CID 71407763
2-octacosoxyoxane
CID 11214102
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
ethyl 10-(oxan-2-yloxy)dec-7-enoate
CID 71375954
ethyl (E)-2-diethoxyphosphoryl-6-methyl-9-(oxan-2-yloxy)non-5-enoate
CID 11281946
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one?
The IUPAC name of 1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one (CID 121355402) is 1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one.
What is the SMILES notation for 1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one?
The canonical SMILES for 1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one is CCOP(=O)(CC(=O)CCCCCCCOC1CCCCO1)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one?
The InChIKey is CRQYKYRFEYVUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35O6P/c1-3-23-25(20,24-4-2)16-17(19)12-8-6-5-7-10-14-21-18-13-9-11-15-22-18/h18H,3-16H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one?
1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one has a molecular weight of 378.45 g/mol, XLogP of 4.71, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one is sourced from PubChem (CID 121355402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).