3-chloro-1-diethoxyphosphorylbut-2-ene

C8H16ClO3P — CID 4641886

IUPAC3-chloro-1-diethoxyphosphorylbut-2-ene
SMILESCCOP(=O)(CC=C(C)Cl)OCC
InChIInChI=1S/C8H16ClO3P/c1-4-11-13(10,12-5-2)7-6-8(3)9/h6H,4-5,7H2,1-3H3
InChIKeyMPYBBMNBSWDMCS-UHFFFAOYSA-N
MW226.64 g/mol
LogP3.40
Rot. Bonds6

About 3-chloro-1-diethoxyphosphorylbut-2-ene

3-chloro-1-diethoxyphosphorylbut-2-ene (PubChem CID 4641886) has the molecular formula C8H16ClO3P and a molecular weight of 226.64 g/mol. Its IUPAC name is 3-chloro-1-diethoxyphosphorylbut-2-ene.

Molecular Properties

Compound Name3-chloro-1-diethoxyphosphorylbut-2-ene
PubChem CID4641886
Molecular FormulaC8H16ClO3P
Molecular Weight226.64 g/mol
Exact Mass226.05
IUPAC Name3-chloro-1-diethoxyphosphorylbut-2-ene
SMILESCCOP(=O)(CC=C(C)Cl)OCC
InChIInChI=1S/C8H16ClO3P/c1-4-11-13(10,12-5-2)7-6-8(3)9/h6H,4-5,7H2,1-3H3
InChIKeyMPYBBMNBSWDMCS-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-1-diethoxyphosphorylbut-2-ene 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

Diethyl 2-butenylphosphonate, predominantly trans
CID 10943314
2,2-Dichloroethenyl propyl prop-2-en-1-ylphosphonate
CID 120305
Diethyl (3-methylbut-2-en-1-yl)phosphonate
CID 11106521
(2-Chloro-allyl)-phosphonic acid diethyl ester
CID 3614432
Diethyl 2-butenephosphonate
CID 23280288
(E)-1-diethoxyphosphoryl-2-methylbut-2-ene
CID 60075838
(1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene
CID 10776355
(Z)-1-chloro-1-diethoxyphosphorylprop-1-ene
CID 10798622
1-Diethoxyphosphorylpenta-2,3-diene
CID 12534456
(E)-2-diethoxyphosphorylbut-2-ene
CID 12586020
Diethyl (z)-crotylphosphonate
CID 12602233
4-Chloro-1-diethoxyphosphorylbuta-1,2-diene
CID 134836676

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-diethoxyphosphorylbut-2-ene?
The IUPAC name of 3-chloro-1-diethoxyphosphorylbut-2-ene (CID 4641886) is 3-chloro-1-diethoxyphosphorylbut-2-ene.
What is the SMILES notation for 3-chloro-1-diethoxyphosphorylbut-2-ene?
The canonical SMILES for 3-chloro-1-diethoxyphosphorylbut-2-ene is CCOP(=O)(CC=C(C)Cl)OCC.
What is the InChIKey of 3-chloro-1-diethoxyphosphorylbut-2-ene?
The InChIKey is MPYBBMNBSWDMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClO3P/c1-4-11-13(10,12-5-2)7-6-8(3)9/h6H,4-5,7H2,1-3H3.
What are the key properties of 3-chloro-1-diethoxyphosphorylbut-2-ene?
3-chloro-1-diethoxyphosphorylbut-2-ene has a molecular weight of 226.64 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-diethoxyphosphorylbut-2-ene is sourced from PubChem (CID 4641886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).