1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane

C9H17Cl2O3P — CID 5355630

IUPAC1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane
SMILESC/C=C/P(=O)(OCCCCl)OCCCCl
InChIInChI=1S/C9H17Cl2O3P/c1-2-9-15(12,13-7-3-5-10)14-8-4-6-11/h2,9H,3-8H2,1H3/b9-2+
InChIKeyKWCLOYFZYDNCEN-XNWCZRBMSA-N
MW275.11 g/mol
LogP4.00
Rot. Bonds9

About 1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane

1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane (PubChem CID 5355630) has the molecular formula C9H17Cl2O3P and a molecular weight of 275.11 g/mol. Its IUPAC name is 1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane.

Molecular Properties

Compound Name1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane
PubChem CID5355630
Molecular FormulaC9H17Cl2O3P
Molecular Weight275.11 g/mol
Exact Mass274.03
IUPAC Name1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane
SMILESC/C=C/P(=O)(OCCCCl)OCCCCl
InChIInChI=1S/C9H17Cl2O3P/c1-2-9-15(12,13-7-3-5-10)14-8-4-6-11/h2,9H,3-8H2,1H3/b9-2+
InChIKeyKWCLOYFZYDNCEN-XNWCZRBMSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane?
The IUPAC name of 1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane (CID 5355630) is 1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane.
What is the SMILES notation for 1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane?
The canonical SMILES for 1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane is C/C=C/P(=O)(OCCCCl)OCCCCl.
What is the InChIKey of 1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane?
The InChIKey is KWCLOYFZYDNCEN-XNWCZRBMSA-N. The full InChI is InChI=1S/C9H17Cl2O3P/c1-2-9-15(12,13-7-3-5-10)14-8-4-6-11/h2,9H,3-8H2,1H3/b9-2+.
What are the key properties of 1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane?
1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane has a molecular weight of 275.11 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane is sourced from PubChem (CID 5355630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).