3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane

C9H16Cl3O2P — CID 58596716

IUPAC3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane
SMILESC=CCCOP(=O)(Cl)C(CCCl)CCCl
InChIInChI=1S/C9H16Cl3O2P/c1-2-3-8-14-15(12,13)9(4-6-10)5-7-11/h2,9H,1,3-8H2
InChIKeyAWSQTXULFRESQQ-UHFFFAOYSA-N
MW293.56 g/mol
LogP4.64
Rot. Bonds9

About 3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane

3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane (PubChem CID 58596716) has the molecular formula C9H16Cl3O2P and a molecular weight of 293.56 g/mol. Its IUPAC name is 3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane.

Molecular Properties

Compound Name3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane
PubChem CID58596716
Molecular FormulaC9H16Cl3O2P
Molecular Weight293.56 g/mol
Exact Mass292.00
IUPAC Name3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane
SMILESC=CCCOP(=O)(Cl)C(CCCl)CCCl
InChIInChI=1S/C9H16Cl3O2P/c1-2-3-8-14-15(12,13)9(4-6-10)5-7-11/h2,9H,1,3-8H2
InChIKeyAWSQTXULFRESQQ-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-chloro-1-diethoxyphosphorylbut-1-ene
CID 14111830
(Z)-5-chloro-1-diethoxyphosphorylpent-1-ene
CID 11345488
4-Chloro-4-diethoxyphosphorylbut-1-ene
CID 11447487
1-Chloro-3-[3-chloropropoxy(prop-1-enyl)phosphoryl]oxypropane
CID 237882
1-chloro-3-[3-chloropropoxy-[(E)-prop-1-enyl]phosphoryl]oxypropane
CID 5355630
(E)-1-chloro-4-diethoxyphosphorylbut-1-ene
CID 12489043
1-chloro-3-[3-chloropropoxy-[(Z)-prop-1-enyl]phosphoryl]oxypropane
CID 98571088
(E)-5-chloro-1-diethoxyphosphorylpent-1-ene
CID 102017532
Phosphonic acid, 2-chloro-3-butenyl-, diallyl ester
CID 165346718

Frequently Asked Questions

What is the IUPAC name of 3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane?
The IUPAC name of 3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane (CID 58596716) is 3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane.
What is the SMILES notation for 3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane?
The canonical SMILES for 3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane is C=CCCOP(=O)(Cl)C(CCCl)CCCl.
What is the InChIKey of 3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane?
The InChIKey is AWSQTXULFRESQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl3O2P/c1-2-3-8-14-15(12,13)9(4-6-10)5-7-11/h2,9H,1,3-8H2.
What are the key properties of 3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane?
3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane has a molecular weight of 293.56 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[but-3-enoxy(chloro)phosphoryl]-1,5-dichloropentane is sourced from PubChem (CID 58596716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).