[(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate

C10H18ClO4P — CID 102486550

IUPAC[(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate
SMILESCCOP(=O)(O/C=C(/Cl)C=C(C)C)OCC
InChIInChI=1S/C10H18ClO4P/c1-5-13-16(12,14-6-2)15-8-10(11)7-9(3)4/h7-8H,5-6H2,1-4H3/b10-8+
InChIKeyRLZQGWICVWFZCZ-CSKARUKUSA-N
MW268.68 g/mol
LogP4.23
Rot. Bonds7

About [(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate

[(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate (PubChem CID 102486550) has the molecular formula C10H18ClO4P and a molecular weight of 268.68 g/mol. Its IUPAC name is [(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate.

Molecular Properties

Compound Name[(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate
PubChem CID102486550
Molecular FormulaC10H18ClO4P
Molecular Weight268.68 g/mol
Exact Mass268.06
IUPAC Name[(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate
SMILESCCOP(=O)(O/C=C(/Cl)C=C(C)C)OCC
InChIInChI=1S/C10H18ClO4P/c1-5-13-16(12,14-6-2)15-8-10(11)7-9(3)4/h7-8H,5-6H2,1-4H3/b10-8+
InChIKeyRLZQGWICVWFZCZ-CSKARUKUSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3E)-1-chloro-1-diethoxyphosphorylpenta-1,3-diene
CID 10776355
[(2Z,4E)-5-chlorohexa-2,4-dien-2-yl] dimethyl phosphate
CID 10911667
(1Z)-2-diethoxyphosphoryl-1-methoxy-4-methylpenta-1,3-diene
CID 11086109
dimethyl [(2Z)-5-methylhexa-2,4-dien-2-yl] phosphate
CID 11138631
3-Chloro-2-dipropoxyphosphoryl-4-methylpenta-1,3-diene
CID 12574698
3-Chloro-2-dibutoxyphosphoryl-4-methylpenta-1,3-diene
CID 12574699
[(1Z)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate
CID 57522996
(1Z)-2-diethoxyphosphoryl-1-ethoxy-4-methylpenta-1,3-diene
CID 101696386
diethyl [(1E)-4-methylpenta-1,3-dienyl] phosphate
CID 102406850

Frequently Asked Questions

What is the IUPAC name of [(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate?
The IUPAC name of [(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate (CID 102486550) is [(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate.
What is the SMILES notation for [(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate?
The canonical SMILES for [(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate is CCOP(=O)(O/C=C(/Cl)C=C(C)C)OCC.
What is the InChIKey of [(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate?
The InChIKey is RLZQGWICVWFZCZ-CSKARUKUSA-N. The full InChI is InChI=1S/C10H18ClO4P/c1-5-13-16(12,14-6-2)15-8-10(11)7-9(3)4/h7-8H,5-6H2,1-4H3/b10-8+.
What are the key properties of [(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate?
[(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate has a molecular weight of 268.68 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-2-chloro-4-methylpenta-1,3-dienyl] diethyl phosphate is sourced from PubChem (CID 102486550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).