but-3-en-2-yl dimethyl phosphate

C6H13O4P — CID 102091118

IUPACbut-3-en-2-yl dimethyl phosphate
SMILESC=CC(C)OP(=O)(OC)OC
InChIInChI=1S/C6H13O4P/c1-5-6(2)10-11(7,8-3)9-4/h5-6H,1H2,2-4H3
InChIKeyLHLBAONQEIVEOO-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.98
Rot. Bonds5

About but-3-en-2-yl dimethyl phosphate

but-3-en-2-yl dimethyl phosphate (PubChem CID 102091118) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is but-3-en-2-yl dimethyl phosphate.

Molecular Properties

Compound Namebut-3-en-2-yl dimethyl phosphate
PubChem CID102091118
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Namebut-3-en-2-yl dimethyl phosphate
SMILESC=CC(C)OP(=O)(OC)OC
InChIInChI=1S/C6H13O4P/c1-5-6(2)10-11(7,8-3)9-4/h5-6H,1H2,2-4H3
InChIKeyLHLBAONQEIVEOO-UHFFFAOYSA-N
XLogP1.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-en-2-yl dimethyl phosphate?
The IUPAC name of but-3-en-2-yl dimethyl phosphate (CID 102091118) is but-3-en-2-yl dimethyl phosphate.
What is the SMILES notation for but-3-en-2-yl dimethyl phosphate?
The canonical SMILES for but-3-en-2-yl dimethyl phosphate is C=CC(C)OP(=O)(OC)OC.
What is the InChIKey of but-3-en-2-yl dimethyl phosphate?
The InChIKey is LHLBAONQEIVEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P/c1-5-6(2)10-11(7,8-3)9-4/h5-6H,1H2,2-4H3.
What are the key properties of but-3-en-2-yl dimethyl phosphate?
but-3-en-2-yl dimethyl phosphate has a molecular weight of 180.14 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-yl dimethyl phosphate is sourced from PubChem (CID 102091118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).