2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene

C10H18ClO3P — CID 71321947

IUPAC2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene
SMILESCC=C(C)C(Cl)=CP(=O)(OCC)OCC
InChIInChI=1S/C10H18ClO3P/c1-5-9(4)10(11)8-15(12,13-6-2)14-7-3/h5,8H,6-7H2,1-4H3
InChIKeyJYUVQKBPZZFERG-UHFFFAOYSA-N
MW252.68 g/mol
LogP4.30
Rot. Bonds6

About 2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene

2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene (PubChem CID 71321947) has the molecular formula C10H18ClO3P and a molecular weight of 252.68 g/mol. Its IUPAC name is 2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene.

Molecular Properties

Compound Name2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene
PubChem CID71321947
Molecular FormulaC10H18ClO3P
Molecular Weight252.68 g/mol
Exact Mass252.07
IUPAC Name2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene
SMILESCC=C(C)C(Cl)=CP(=O)(OCC)OCC
InChIInChI=1S/C10H18ClO3P/c1-5-9(4)10(11)8-15(12,13-6-2)14-7-3/h5,8H,6-7H2,1-4H3
InChIKeyJYUVQKBPZZFERG-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene?
The IUPAC name of 2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene (CID 71321947) is 2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene.
What is the SMILES notation for 2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene?
The canonical SMILES for 2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene is CC=C(C)C(Cl)=CP(=O)(OCC)OCC.
What is the InChIKey of 2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene?
The InChIKey is JYUVQKBPZZFERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClO3P/c1-5-9(4)10(11)8-15(12,13-6-2)14-7-3/h5,8H,6-7H2,1-4H3.
What are the key properties of 2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene?
2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene has a molecular weight of 252.68 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-diethoxyphosphoryl-3-methylpenta-1,3-diene is sourced from PubChem (CID 71321947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).