(4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane

C9H16ClO2P — CID 91313940

IUPAC(4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane
SMILESCCOP(C=C=C(C)CCl)OCC
InChIInChI=1S/C9H16ClO2P/c1-4-11-13(12-5-2)7-6-9(3)8-10/h7H,4-5,8H2,1-3H3
InChIKeyKANFHBUNHQGTCL-UHFFFAOYSA-N
MW222.65 g/mol
LogP3.67
Rot. Bonds6

About (4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane

(4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane (PubChem CID 91313940) has the molecular formula C9H16ClO2P and a molecular weight of 222.65 g/mol. Its IUPAC name is (4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane.

Molecular Properties

Compound Name(4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane
PubChem CID91313940
Molecular FormulaC9H16ClO2P
Molecular Weight222.65 g/mol
Exact Mass222.06
IUPAC Name(4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane
SMILESCCOP(C=C=C(C)CCl)OCC
InChIInChI=1S/C9H16ClO2P/c1-4-11-13(12-5-2)7-6-9(3)8-10/h7H,4-5,8H2,1-3H3
InChIKeyKANFHBUNHQGTCL-UHFFFAOYSA-N
XLogP3.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.65
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane 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

1-Chloro-2-methylene propane-3-phosphonic acid diethyl ester
CID 54311690
4-Chloro-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
CID 11207164
(E)-1-chloro-4-diethoxyphosphoryl-2,3-dimethylbut-2-ene
CID 14111810
1-Chloro-5-diethoxyphosphoryl-3-methylpenta-1,2-diene
CID 101788634

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane?
The IUPAC name of (4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane (CID 91313940) is (4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane.
What is the SMILES notation for (4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane?
The canonical SMILES for (4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane is CCOP(C=C=C(C)CCl)OCC.
What is the InChIKey of (4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane?
The InChIKey is KANFHBUNHQGTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClO2P/c1-4-11-13(12-5-2)7-6-9(3)8-10/h7H,4-5,8H2,1-3H3.
What are the key properties of (4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane?
(4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane has a molecular weight of 222.65 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylbuta-1,2-dienyl)-diethoxyphosphane is sourced from PubChem (CID 91313940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).