(E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol

C9H18ClO4P — CID 23416641

IUPAC(E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol
SMILESC/C(O)=C(\Cl)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C9H18ClO4P/c1-6(2)13-15(12,14-7(3)4)9(10)8(5)11/h6-7,11H,1-5H3/b9-8-
InChIKeyVCBGOAQOYHXVOQ-HJWRWDBZSA-N
MW256.67 g/mol
LogP4.02
Rot. Bonds5

About (E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol

(E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol (PubChem CID 23416641) has the molecular formula C9H18ClO4P and a molecular weight of 256.67 g/mol. Its IUPAC name is (E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol.

Molecular Properties

Compound Name(E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol
PubChem CID23416641
Molecular FormulaC9H18ClO4P
Molecular Weight256.67 g/mol
Exact Mass256.06
IUPAC Name(E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol
SMILESC/C(O)=C(\Cl)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C9H18ClO4P/c1-6(2)13-15(12,14-7(3)4)9(10)8(5)11/h6-7,11H,1-5H3/b9-8-
InChIKeyVCBGOAQOYHXVOQ-HJWRWDBZSA-N
XLogP4.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol 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

Diisopropyl (1-hydroxy-1-methylethyl)phosphonate
CID 389110
2-[Ethoxy(propan-2-yloxy)phosphoryl]propan-2-ol
CID 12012614
2-[1-Chloroethenyl(propan-2-yloxy)phosphoryl]oxypropane
CID 85941489
(Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenol
CID 13428118
(E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol
CID 13428124
(Z)-2-chloro-2-di(propan-2-yloxy)phosphorylethenolate
CID 23416636
(E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-olate
CID 23416640

Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol?
The IUPAC name of (E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol (CID 23416641) is (E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol.
What is the SMILES notation for (E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol?
The canonical SMILES for (E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol is C/C(O)=C(\Cl)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of (E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol?
The InChIKey is VCBGOAQOYHXVOQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H18ClO4P/c1-6(2)13-15(12,14-7(3)4)9(10)8(5)11/h6-7,11H,1-5H3/b9-8-.
What are the key properties of (E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol?
(E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol has a molecular weight of 256.67 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-1-di(propan-2-yloxy)phosphorylprop-1-en-2-ol is sourced from PubChem (CID 23416641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).