(4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane

C12H24ClO3P — CID 101223393

IUPAC(4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane
SMILESCCOP(=O)(/C=C(\CCCCl)C(C)C)OCC
InChIInChI=1S/C12H24ClO3P/c1-5-15-17(14,16-6-2)10-12(11(3)4)8-7-9-13/h10-11H,5-9H2,1-4H3/b12-10+
InChIKeyDFCCRDGKEIWEHE-ZRDIBKRKSA-N
MW282.75 g/mol
LogP4.81
Rot. Bonds9

About (4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane

(4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane (PubChem CID 101223393) has the molecular formula C12H24ClO3P and a molecular weight of 282.75 g/mol. Its IUPAC name is (4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane.

Molecular Properties

Compound Name(4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane
PubChem CID101223393
Molecular FormulaC12H24ClO3P
Molecular Weight282.75 g/mol
Exact Mass282.12
IUPAC Name(4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane
SMILESCCOP(=O)(/C=C(\CCCCl)C(C)C)OCC
InChIInChI=1S/C12H24ClO3P/c1-5-15-17(14,16-6-2)10-12(11(3)4)8-7-9-13/h10-11H,5-9H2,1-4H3/b12-10+
InChIKeyDFCCRDGKEIWEHE-ZRDIBKRKSA-N
XLogP4.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-1-chloro-4-(diethoxyphosphorylmethylidene)hexane
CID 11482578
1-Chloro-4-(diethoxyphosphorylmethylidene)hexane
CID 11712855

Frequently Asked Questions

What is the IUPAC name of (4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane?
The IUPAC name of (4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane (CID 101223393) is (4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane.
What is the SMILES notation for (4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane?
The canonical SMILES for (4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane is CCOP(=O)(/C=C(\CCCCl)C(C)C)OCC.
What is the InChIKey of (4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane?
The InChIKey is DFCCRDGKEIWEHE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H24ClO3P/c1-5-15-17(14,16-6-2)10-12(11(3)4)8-7-9-13/h10-11H,5-9H2,1-4H3/b12-10+.
What are the key properties of (4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane?
(4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane has a molecular weight of 282.75 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-chloro-4-(diethoxyphosphorylmethylidene)-5-methylhexane is sourced from PubChem (CID 101223393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).