1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane

C8H14ClO3P — CID 12512934

IUPAC1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane
SMILESCCCOP(=O)(C#CCl)OCCC
InChIInChI=1S/C8H14ClO3P/c1-3-6-11-13(10,8-5-9)12-7-4-2/h3-4,6-7H2,1-2H3
InChIKeyVNSKTDAGYGWWSA-UHFFFAOYSA-N
MW224.62 g/mol
LogP3.19
Rot. Bonds6

About 1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane

1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane (PubChem CID 12512934) has the molecular formula C8H14ClO3P and a molecular weight of 224.62 g/mol. Its IUPAC name is 1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane.

Molecular Properties

Compound Name1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane
PubChem CID12512934
Molecular FormulaC8H14ClO3P
Molecular Weight224.62 g/mol
Exact Mass224.04
IUPAC Name1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane
SMILESCCCOP(=O)(C#CCl)OCCC
InChIInChI=1S/C8H14ClO3P/c1-3-6-11-13(10,8-5-9)12-7-4-2/h3-4,6-7H2,1-2H3
InChIKeyVNSKTDAGYGWWSA-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.62
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl P-(2-chloroethynyl)phosphonate
CID 12512933
1-[Chloro(methyl)phosphoryl]oxypropane
CID 12653321
Diisopropyl chloroacetyl enephosphonate
CID 85820526
2-Chloro-2-[ethoxy(methyl)phosphoryl]propane
CID 10511718
2-Chloro-2-diethoxyphosphorylpropane
CID 10512841
2-Chloro-2-[chloro(ethoxy)phosphoryl]propane
CID 10703408
3-Chloro-1-diethoxyphosphorylprop-1-yne
CID 23272653
1-[Chloro(ethoxy)phosphoryl]prop-1-yne
CID 10975856
2-Chloro-2-dimethoxyphosphorylpropane
CID 13677175
1-[Ethynyl(propoxy)phosphoryl]oxypropane
CID 172323262
1-Diethoxyphosphorylpenta-1,3-diyne
CID 23280403
2-Chloro-2-diethoxyphosphorylbutane
CID 24975934

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane?
The IUPAC name of 1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane (CID 12512934) is 1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane.
What is the SMILES notation for 1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane?
The canonical SMILES for 1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane is CCCOP(=O)(C#CCl)OCCC.
What is the InChIKey of 1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane?
The InChIKey is VNSKTDAGYGWWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClO3P/c1-3-6-11-13(10,8-5-9)12-7-4-2/h3-4,6-7H2,1-2H3.
What are the key properties of 1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane?
1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane has a molecular weight of 224.62 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloroethynyl(propoxy)phosphoryl]oxypropane is sourced from PubChem (CID 12512934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).