2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one

C17H31O4P — CID 102131373

IUPAC2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one
SMILESCCCCCCCCC1=C(P(=O)(OCC)OCC)C(=O)CC1
InChIInChI=1S/C17H31O4P/c1-4-7-8-9-10-11-12-15-13-14-16(18)17(15)22(19,20-5-2)21-6-3/h4-14H2,1-3H3
InChIKeyAKQILRGVSZRTJE-UHFFFAOYSA-N
MW330.41 g/mol
LogP5.62
Rot. Bonds12

About 2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one

2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one (PubChem CID 102131373) has the molecular formula C17H31O4P and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one
PubChem CID102131373
Molecular FormulaC17H31O4P
Molecular Weight330.41 g/mol
Exact Mass330.20
IUPAC Name2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one
SMILESCCCCCCCCC1=C(P(=O)(OCC)OCC)C(=O)CC1
InChIInChI=1S/C17H31O4P/c1-4-7-8-9-10-11-12-15-13-14-16(18)17(15)22(19,20-5-2)21-6-3/h4-14H2,1-3H3
InChIKeyAKQILRGVSZRTJE-UHFFFAOYSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 55.62
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-diethoxyphosphoryl-3-(5-phenylmethoxypentyl)cyclopent-2-en-1-one
CID 102131379
3-decyl-2-hydroxycyclopent-2-en-1-one
CID 11644377
2-diethoxyphosphoryl-3-trimethylsilylcyclopent-2-en-1-one
CID 102131380
2,3-dipentylcyclopent-2-en-1-one
CID 70016136
1,2-dihexylcyclohexene
CID 19795043
(3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 25213378
1,2-diheptylcyclopropene
CID 557048
1-butyl-2-hexylcyclopropene
CID 134897823
methyl 2-butyl-5-oxocyclopentene-1-carboxylate
CID 10058509
1-diethoxyphosphoryldecane
CID 2773697
1-diethoxyphosphorylundecane
CID 57360026
3-hydroxy-2-pentylcyclohex-2-en-1-one
CID 70170609

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one?
The IUPAC name of 2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one (CID 102131373) is 2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one.
What is the SMILES notation for 2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one?
The canonical SMILES for 2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one is CCCCCCCCC1=C(P(=O)(OCC)OCC)C(=O)CC1.
What is the InChIKey of 2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one?
The InChIKey is AKQILRGVSZRTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31O4P/c1-4-7-8-9-10-11-12-15-13-14-16(18)17(15)22(19,20-5-2)21-6-3/h4-14H2,1-3H3.
What are the key properties of 2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one?
2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one has a molecular weight of 330.41 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one is sourced from PubChem (CID 102131373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).