(1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene

C9H16ClO3P — CID 10776355

IUPAC(1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene
SMILESC/C=C/C=C(\Cl)P(=O)(OCC)OCC
InChIInChI=1S/C9H16ClO3P/c1-4-7-8-9(10)14(11,12-5-2)13-6-3/h4,7-8H,5-6H2,1-3H3/b7-4+,9-8+
InChIKeyIREKAMKXTBTSAO-NUXDXBQRSA-N
MW238.65 g/mol
LogP3.91
Rot. Bonds6

About (1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene

(1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene (PubChem CID 10776355) has the molecular formula C9H16ClO3P and a molecular weight of 238.65 g/mol. Its IUPAC name is (1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene.

Molecular Properties

Compound Name(1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene
PubChem CID10776355
Molecular FormulaC9H16ClO3P
Molecular Weight238.65 g/mol
Exact Mass238.05
IUPAC Name(1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene
SMILESC/C=C/C=C(\Cl)P(=O)(OCC)OCC
InChIInChI=1S/C9H16ClO3P/c1-4-7-8-9(10)14(11,12-5-2)13-6-3/h4,7-8H,5-6H2,1-3H3/b7-4+,9-8+
InChIKeyIREKAMKXTBTSAO-NUXDXBQRSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.65
LogP ≤ 53.91
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'}

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Related Compounds

(2E,4E)-1-diethoxyphosphorylhexa-2,4-diene
CID 11816810
(3E)-3-diethoxyphosphorylpenta-1,3-diene
CID 134917669
((2E)-3-chlorobut-2-enyl)diethoxyphosphino-1-one
CID 5290270
2-Chloro-3-dipropoxyphosphorylbuta-1,3-diene
CID 12506596
(1E,3E)-1-diethoxyphosphorylpenta-1,3-diene
CID 12482378
1-[Chloro(ethoxy)phosphoryl]penta-1,3-diene
CID 53700854
1-Diethoxyphosphorylpenta-1,3-diene
CID 85440081
3-Diethoxyphosphorylpenta-1,3-diene
CID 86179260
5-Diethoxyphosphorylpenta-1,3-diene
CID 91553913
4-Diethoxyphosphorylpenta-1,3-diene
CID 140443355
(3E)-5-diethoxyphosphorylpenta-1,3-diene
CID 141540808
(1E)-1-diethoxyphosphorylpenta-1,3-diene
CID 148246770

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene?
The IUPAC name of (1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene (CID 10776355) is (1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene.
What is the SMILES notation for (1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene?
The canonical SMILES for (1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene is C/C=C/C=C(\Cl)P(=O)(OCC)OCC.
What is the InChIKey of (1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene?
The InChIKey is IREKAMKXTBTSAO-NUXDXBQRSA-N. The full InChI is InChI=1S/C9H16ClO3P/c1-4-7-8-9(10)14(11,12-5-2)13-6-3/h4,7-8H,5-6H2,1-3H3/b7-4+,9-8+.
What are the key properties of (1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene?
(1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene has a molecular weight of 238.65 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene is sourced from PubChem (CID 10776355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).