(4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide

C9H13ClO3P+ — CID 170016136

IUPAC(4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide
SMILESC/C=C(Cl)\C=C(/C)[C@H]1CCO[P+](=O)O1
InChIInChI=1S/C9H13ClO3P/c1-3-8(10)6-7(2)9-4-5-12-14(11)13-9/h3,6,9H,4-5H2,1-2H3/q+1/b7-6+,8-3+/t9-/m1/s1
InChIKeyDWKOKNREQIDQLJ-JMYFJEIGSA-N
MW235.63 g/mol
LogP3.54
Rot. Bonds2

About (4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide

(4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide (PubChem CID 170016136) has the molecular formula C9H13ClO3P+ and a molecular weight of 235.63 g/mol. Its IUPAC name is (4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide.

Molecular Properties

Compound Name(4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide
PubChem CID170016136
Molecular FormulaC9H13ClO3P+
Molecular Weight235.63 g/mol
Exact Mass235.03
IUPAC Name(4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide
SMILESC/C=C(Cl)\C=C(/C)[C@H]1CCO[P+](=O)O1
InChIInChI=1S/C9H13ClO3P/c1-3-8(10)6-7(2)9-4-5-12-14(11)13-9/h3,6,9H,4-5H2,1-2H3/q+1/b7-6+,8-3+/t9-/m1/s1
InChIKeyDWKOKNREQIDQLJ-JMYFJEIGSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.63
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide?
The IUPAC name of (4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide (CID 170016136) is (4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide.
What is the SMILES notation for (4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide?
The canonical SMILES for (4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide is C/C=C(Cl)\C=C(/C)[C@H]1CCO[P+](=O)O1.
What is the InChIKey of (4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide?
The InChIKey is DWKOKNREQIDQLJ-JMYFJEIGSA-N. The full InChI is InChI=1S/C9H13ClO3P/c1-3-8(10)6-7(2)9-4-5-12-14(11)13-9/h3,6,9H,4-5H2,1-2H3/q+1/b7-6+,8-3+/t9-/m1/s1.
What are the key properties of (4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide?
(4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide has a molecular weight of 235.63 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2E,4E)-4-chlorohexa-2,4-dien-2-yl]-1,3,2-dioxaphosphinan-2-ium 2-oxide is sourced from PubChem (CID 170016136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).