(E)-4-diethoxyphosphorylpent-3-en-2-one

C9H17O4P — CID 12505979

IUPAC(E)-4-diethoxyphosphorylpent-3-en-2-one
SMILESCCOP(=O)(OCC)/C(C)=C/C(C)=O
InChIInChI=1S/C9H17O4P/c1-5-12-14(11,13-6-2)9(4)7-8(3)10/h7H,5-6H2,1-4H3/b9-7+
InChIKeyQPGJYVFAWVMIDS-VQHVLOKHSA-N
MW220.20 g/mol
LogP2.75
Rot. Bonds6

About (E)-4-diethoxyphosphorylpent-3-en-2-one

(E)-4-diethoxyphosphorylpent-3-en-2-one (PubChem CID 12505979) has the molecular formula C9H17O4P and a molecular weight of 220.20 g/mol. Its IUPAC name is (E)-4-diethoxyphosphorylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-diethoxyphosphorylpent-3-en-2-one
PubChem CID12505979
Molecular FormulaC9H17O4P
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Name(E)-4-diethoxyphosphorylpent-3-en-2-one
SMILESCCOP(=O)(OCC)/C(C)=C/C(C)=O
InChIInChI=1S/C9H17O4P/c1-5-12-14(11,13-6-2)9(4)7-8(3)10/h7H,5-6H2,1-4H3/b9-7+
InChIKeyQPGJYVFAWVMIDS-VQHVLOKHSA-N
XLogP2.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (E)-4-diethoxyphosphorylpent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1,2-bis(diethoxyphosphoryl)prop-1-ene
CID 14294563
(E)-4-diethoxyphosphorylpent-3-enoate
CID 23615139
(Z)-3-diethoxyphosphoryl-4-hydroxybut-3-en-2-one
CID 134922864
bis(diethoxyphosphoryl)methanimine
CID 87803281
1-diethoxyphosphoryl-3-fluoropropan-1-one
CID 71349176
[(E)-but-2-enyl] diethoxyphosphorylformate
CID 122649345
(E)-1,2-bis(diethoxyphosphoryl)-1,2-difluoroethene
CID 14115301
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
acetic acid;triethyl phosphate
CID 161446956
diethoxyphosphorylcarbonyl(trihydroxy)phosphanium
CID 57080631
(Z)-1-chloro-1-diethoxyphosphorylprop-1-ene
CID 10798622
ethyl 3-diethoxyphosphoryloxybut-2-enoate
CID 21883

Frequently Asked Questions

What is the IUPAC name of (E)-4-diethoxyphosphorylpent-3-en-2-one?
The IUPAC name of (E)-4-diethoxyphosphorylpent-3-en-2-one (CID 12505979) is (E)-4-diethoxyphosphorylpent-3-en-2-one.
What is the SMILES notation for (E)-4-diethoxyphosphorylpent-3-en-2-one?
The canonical SMILES for (E)-4-diethoxyphosphorylpent-3-en-2-one is CCOP(=O)(OCC)/C(C)=C/C(C)=O.
What is the InChIKey of (E)-4-diethoxyphosphorylpent-3-en-2-one?
The InChIKey is QPGJYVFAWVMIDS-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H17O4P/c1-5-12-14(11,13-6-2)9(4)7-8(3)10/h7H,5-6H2,1-4H3/b9-7+.
What are the key properties of (E)-4-diethoxyphosphorylpent-3-en-2-one?
(E)-4-diethoxyphosphorylpent-3-en-2-one has a molecular weight of 220.20 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-diethoxyphosphorylpent-3-en-2-one is sourced from PubChem (CID 12505979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).