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

C8H15O4P — CID 12063543

IUPACbuta-1,3-dien-2-yl diethyl phosphate
SMILESC=CC(=C)OP(=O)(OCC)OCC
InChIInChI=1S/C8H15O4P/c1-5-8(4)12-13(9,10-6-2)11-7-3/h5H,1,4,6-7H2,2-3H3
InChIKeyIGSRQUNRYLDMDN-UHFFFAOYSA-N
MW206.18 g/mol
LogP2.88
Rot. Bonds7

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

buta-1,3-dien-2-yl diethyl phosphate (PubChem CID 12063543) has the molecular formula C8H15O4P and a molecular weight of 206.18 g/mol. Its IUPAC name is buta-1,3-dien-2-yl diethyl phosphate.

Molecular Properties

Compound Namebuta-1,3-dien-2-yl diethyl phosphate
PubChem CID12063543
Molecular FormulaC8H15O4P
Molecular Weight206.18 g/mol
Exact Mass206.07
IUPAC Namebuta-1,3-dien-2-yl diethyl phosphate
SMILESC=CC(=C)OP(=O)(OCC)OCC
InChIInChI=1S/C8H15O4P/c1-5-8(4)12-13(9,10-6-2)11-7-3/h5H,1,4,6-7H2,2-3H3
InChIKeyIGSRQUNRYLDMDN-UHFFFAOYSA-N
XLogP2.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 52.88
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 buta-1,3-dien-2-yl diethyl phosphate?
The IUPAC name of buta-1,3-dien-2-yl diethyl phosphate (CID 12063543) is buta-1,3-dien-2-yl diethyl phosphate.
What is the SMILES notation for buta-1,3-dien-2-yl diethyl phosphate?
The canonical SMILES for buta-1,3-dien-2-yl diethyl phosphate is C=CC(=C)OP(=O)(OCC)OCC.
What is the InChIKey of buta-1,3-dien-2-yl diethyl phosphate?
The InChIKey is IGSRQUNRYLDMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O4P/c1-5-8(4)12-13(9,10-6-2)11-7-3/h5H,1,4,6-7H2,2-3H3.
What are the key properties of buta-1,3-dien-2-yl diethyl phosphate?
buta-1,3-dien-2-yl diethyl phosphate has a molecular weight of 206.18 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dien-2-yl diethyl phosphate is sourced from PubChem (CID 12063543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).