1-diethoxyphosphorylheptan-1-one

C11H23O4P — CID 12930505

IUPAC1-diethoxyphosphorylheptan-1-one
SMILESCCCCCCC(=O)P(=O)(OCC)OCC
InChIInChI=1S/C11H23O4P/c1-4-7-8-9-10-11(12)16(13,14-5-2)15-6-3/h4-10H2,1-3H3
InChIKeyCVUOGBWJNZFNFE-UHFFFAOYSA-N
MW250.27 g/mol
LogP3.75
Rot. Bonds10

About 1-diethoxyphosphorylheptan-1-one

1-diethoxyphosphorylheptan-1-one (PubChem CID 12930505) has the molecular formula C11H23O4P and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-diethoxyphosphorylheptan-1-one.

Molecular Properties

Compound Name1-diethoxyphosphorylheptan-1-one
PubChem CID12930505
Molecular FormulaC11H23O4P
Molecular Weight250.27 g/mol
Exact Mass250.13
IUPAC Name1-diethoxyphosphorylheptan-1-one
SMILESCCCCCCC(=O)P(=O)(OCC)OCC
InChIInChI=1S/C11H23O4P/c1-4-7-8-9-10-11(12)16(13,14-5-2)15-6-3/h4-10H2,1-3H3
InChIKeyCVUOGBWJNZFNFE-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 53.75
H-Bond Donors ≤ 50
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

Dimethyl (2-oxoheptyl)phosphonate
CID 580181
Diethyl 2-oxoheptyl phosphonate
CID 10857882
2-Diethoxyphosphorylcycloheptan-1-one
CID 11086108
2-Diethoxyphosphorylselanyldecanal
CID 15019270
4-Diethoxyphosphoryloctan-3-one
CID 11108204
1-Diethoxyphosphorylpentan-1-one
CID 12617036
Dimethyl (2-oxononyl)phosphonate
CID 13565962
1-Dimethoxyphosphorylhexan-1-one
CID 13841490
Dimethyl (2-oxodecyl)phosphonate
CID 13939083
1-Dimethoxyphosphoryloctadecan-1-one
CID 86179518
1-Dimethoxyphosphoryl-3-fluoroheptan-1-one
CID 57123835
Diethyl tetradecanoylphosphonate
CID 221578

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphorylheptan-1-one?
The IUPAC name of 1-diethoxyphosphorylheptan-1-one (CID 12930505) is 1-diethoxyphosphorylheptan-1-one.
What is the SMILES notation for 1-diethoxyphosphorylheptan-1-one?
The canonical SMILES for 1-diethoxyphosphorylheptan-1-one is CCCCCCC(=O)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphorylheptan-1-one?
The InChIKey is CVUOGBWJNZFNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O4P/c1-4-7-8-9-10-11(12)16(13,14-5-2)15-6-3/h4-10H2,1-3H3.
What are the key properties of 1-diethoxyphosphorylheptan-1-one?
1-diethoxyphosphorylheptan-1-one has a molecular weight of 250.27 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylheptan-1-one is sourced from PubChem (CID 12930505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).