1-didecoxyphosphorylpropan-2-one

C23H47O4P — CID 176899433

IUPAC1-didecoxyphosphorylpropan-2-one
SMILESCCCCCCCCCCOP(=O)(CC(C)=O)OCCCCCCCCCC
InChIInChI=1S/C23H47O4P/c1-4-6-8-10-12-14-16-18-20-26-28(25,22-23(3)24)27-21-19-17-15-13-11-9-7-5-2/h4-22H2,1-3H3
InChIKeyOKFRQVHQWYTFJY-UHFFFAOYSA-N
MW418.60 g/mol
LogP8.08
Rot. Bonds22

About 1-didecoxyphosphorylpropan-2-one

1-didecoxyphosphorylpropan-2-one (PubChem CID 176899433) has the molecular formula C23H47O4P and a molecular weight of 418.60 g/mol. Its IUPAC name is 1-didecoxyphosphorylpropan-2-one.

Molecular Properties

Compound Name1-didecoxyphosphorylpropan-2-one
PubChem CID176899433
Molecular FormulaC23H47O4P
Molecular Weight418.60 g/mol
Exact Mass418.32
IUPAC Name1-didecoxyphosphorylpropan-2-one
SMILESCCCCCCCCCCOP(=O)(CC(C)=O)OCCCCCCCCCC
InChIInChI=1S/C23H47O4P/c1-4-6-8-10-12-14-16-18-20-26-28(25,22-23(3)24)27-21-19-17-15-13-11-9-7-5-2/h4-22H2,1-3H3
InChIKeyOKFRQVHQWYTFJY-UHFFFAOYSA-N
XLogP8.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 58.08
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

2-dioctoxyphosphorylacetic acid
CID 121493906
dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate
CID 87327786
1-[dodecoxy(ethyl)phosphoryl]oxydodecane
CID 154323164
1-[ethyl(octoxy)phosphoryl]oxyoctane
CID 574233
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-didecoxyphosphoryltetradecane
CID 151616748
1-dioctoxyphosphoryldecane
CID 141369437
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-dihexoxyphosphoryltetradecane
CID 151638840
1-diheptoxyphosphoryloctadecane
CID 153322672
acetic acid;dioctyl hydrogen phosphate
CID 175176967

Frequently Asked Questions

What is the IUPAC name of 1-didecoxyphosphorylpropan-2-one?
The IUPAC name of 1-didecoxyphosphorylpropan-2-one (CID 176899433) is 1-didecoxyphosphorylpropan-2-one.
What is the SMILES notation for 1-didecoxyphosphorylpropan-2-one?
The canonical SMILES for 1-didecoxyphosphorylpropan-2-one is CCCCCCCCCCOP(=O)(CC(C)=O)OCCCCCCCCCC.
What is the InChIKey of 1-didecoxyphosphorylpropan-2-one?
The InChIKey is OKFRQVHQWYTFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47O4P/c1-4-6-8-10-12-14-16-18-20-26-28(25,22-23(3)24)27-21-19-17-15-13-11-9-7-5-2/h4-22H2,1-3H3.
What are the key properties of 1-didecoxyphosphorylpropan-2-one?
1-didecoxyphosphorylpropan-2-one has a molecular weight of 418.60 g/mol, XLogP of 8.08, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-didecoxyphosphorylpropan-2-one is sourced from PubChem (CID 176899433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).