1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane

C8H16ClO4P — CID 23272777

IUPAC1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane
SMILESCCCCO/C(Cl)=C/P(=O)(OC)OC
InChIInChI=1S/C8H16ClO4P/c1-4-5-6-13-8(9)7-14(10,11-2)12-3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyRHLOFCVEOZKCCT-BQYQJAHWSA-N
MW242.64 g/mol
LogP3.33
Rot. Bonds7

About 1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane

1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane (PubChem CID 23272777) has the molecular formula C8H16ClO4P and a molecular weight of 242.64 g/mol. Its IUPAC name is 1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane.

Molecular Properties

Compound Name1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane
PubChem CID23272777
Molecular FormulaC8H16ClO4P
Molecular Weight242.64 g/mol
Exact Mass242.05
IUPAC Name1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane
SMILESCCCCO/C(Cl)=C/P(=O)(OC)OC
InChIInChI=1S/C8H16ClO4P/c1-4-5-6-13-8(9)7-14(10,11-2)12-3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyRHLOFCVEOZKCCT-BQYQJAHWSA-N
XLogP3.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-diethoxyphosphorylethenoxy]butane
CID 12602192
(Z)-1-chloro-1-diethoxyphosphoryl-2-ethoxyethene
CID 13207011
1-[Butoxy(1-ethoxyethenyl)phosphoryl]oxybutane
CID 305825
(2-Butoxy-1-chloroethenyl)phosphonic acid
CID 142772680
1-(Chloromethoxy)-4-diethoxyphosphorylbutane
CID 10563199
(Z)-1-chloro-2-diethoxyphosphoryl-1-methoxyprop-1-ene
CID 23272776
(Z)-1-chloro-2-diethoxyphosphoryl-1-ethoxyprop-1-ene
CID 23272868
(E)-1-chloro-1,2-bis(diethoxyphosphoryl)ethene
CID 23415611
Dibutyl (2-ethoxyethenyl)phosphonate
CID 71350073
Dibutyl (2,2-dichloroethenyl)phosphonate
CID 71364622
Diethyl (1-chloro-2-ethoxyethenyl)phosphonate
CID 71447214
1-(1-Diethoxyphosphorylethenoxy)butane
CID 100931500

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane?
The IUPAC name of 1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane (CID 23272777) is 1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane.
What is the SMILES notation for 1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane?
The canonical SMILES for 1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane is CCCCO/C(Cl)=C/P(=O)(OC)OC.
What is the InChIKey of 1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane?
The InChIKey is RHLOFCVEOZKCCT-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H16ClO4P/c1-4-5-6-13-8(9)7-14(10,11-2)12-3/h7H,4-6H2,1-3H3/b8-7+.
What are the key properties of 1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane?
1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane has a molecular weight of 242.64 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-chloro-2-dimethoxyphosphorylethenoxy]butane is sourced from PubChem (CID 23272777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).