diethyl 2-methylpenta-1,3-dien-3-yl phosphate

C10H19O4P — CID 54457851

IUPACdiethyl 2-methylpenta-1,3-dien-3-yl phosphate
SMILESC=C(C)C(=CC)OP(=O)(OCC)OCC
InChIInChI=1S/C10H19O4P/c1-6-10(9(4)5)14-15(11,12-7-2)13-8-3/h6H,4,7-8H2,1-3,5H3
InChIKeyWZMGFPXKONZIFR-UHFFFAOYSA-N
MW234.23 g/mol
LogP3.66
Rot. Bonds7

About diethyl 2-methylpenta-1,3-dien-3-yl phosphate

diethyl 2-methylpenta-1,3-dien-3-yl phosphate (PubChem CID 54457851) has the molecular formula C10H19O4P and a molecular weight of 234.23 g/mol. Its IUPAC name is diethyl 2-methylpenta-1,3-dien-3-yl phosphate.

Molecular Properties

Compound Namediethyl 2-methylpenta-1,3-dien-3-yl phosphate
PubChem CID54457851
Molecular FormulaC10H19O4P
Molecular Weight234.23 g/mol
Exact Mass234.10
IUPAC Namediethyl 2-methylpenta-1,3-dien-3-yl phosphate
SMILESC=C(C)C(=CC)OP(=O)(OCC)OCC
InChIInChI=1S/C10H19O4P/c1-6-10(9(4)5)14-15(11,12-7-2)13-8-3/h6H,4,7-8H2,1-3,5H3
InChIKeyWZMGFPXKONZIFR-UHFFFAOYSA-N
XLogP3.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylpenta-1,3-dien-3-yl phosphate?
The IUPAC name of diethyl 2-methylpenta-1,3-dien-3-yl phosphate (CID 54457851) is diethyl 2-methylpenta-1,3-dien-3-yl phosphate.
What is the SMILES notation for diethyl 2-methylpenta-1,3-dien-3-yl phosphate?
The canonical SMILES for diethyl 2-methylpenta-1,3-dien-3-yl phosphate is C=C(C)C(=CC)OP(=O)(OCC)OCC.
What is the InChIKey of diethyl 2-methylpenta-1,3-dien-3-yl phosphate?
The InChIKey is WZMGFPXKONZIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O4P/c1-6-10(9(4)5)14-15(11,12-7-2)13-8-3/h6H,4,7-8H2,1-3,5H3.
What are the key properties of diethyl 2-methylpenta-1,3-dien-3-yl phosphate?
diethyl 2-methylpenta-1,3-dien-3-yl phosphate has a molecular weight of 234.23 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylpenta-1,3-dien-3-yl phosphate is sourced from PubChem (CID 54457851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).