[(E)-but-2-enyl] dimethyl phosphate

C6H13O4P — CID 10329919

IUPAC[(E)-but-2-enyl] dimethyl phosphate
SMILESC/C=C/COP(=O)(OC)OC
InChIInChI=1S/C6H13O4P/c1-4-5-6-10-11(7,8-2)9-3/h4-5H,6H2,1-3H3/b5-4+
InChIKeyLAEQDAPXJAUJLY-SNAWJCMRSA-N
MW180.14 g/mol
LogP1.98
Rot. Bonds5

About [(E)-but-2-enyl] dimethyl phosphate

[(E)-but-2-enyl] dimethyl phosphate (PubChem CID 10329919) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is [(E)-but-2-enyl] dimethyl phosphate.

Molecular Properties

Compound Name[(E)-but-2-enyl] dimethyl phosphate
PubChem CID10329919
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name[(E)-but-2-enyl] dimethyl phosphate
SMILESC/C=C/COP(=O)(OC)OC
InChIInChI=1S/C6H13O4P/c1-4-5-6-10-11(7,8-2)9-3/h4-5H,6H2,1-3H3/b5-4+
InChIKeyLAEQDAPXJAUJLY-SNAWJCMRSA-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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Related Compounds

Dimethylallyl Pyrophosphate
CID 647
Triallyl phosphate
CID 15390
Diphosphoric acid, mono(3-methyl-2-butenyl) ester, ion(3-)
CID 15983958
Dimethylallyl phosphate
CID 10374782
(2E)-2-Buten-1-yl P-methylphosphonofluoridate
CID 6438716
3,3-Dimethylallyl phosphate
CID 18619099
[(Z)-but-2-enyl] phosphono hydrogen phosphate
CID 44363535
Diallyl hydrogen phosphate
CID 545426
Crotyl phosphate
CID 6365393
Crotyl diphosphate
CID 15818139
[(Z)-but-2-enyl] dihydrogen phosphate
CID 44363368
Diethyl 2-propen-1-yl phosphate
CID 229774

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] dimethyl phosphate?
The IUPAC name of [(E)-but-2-enyl] dimethyl phosphate (CID 10329919) is [(E)-but-2-enyl] dimethyl phosphate.
What is the SMILES notation for [(E)-but-2-enyl] dimethyl phosphate?
The canonical SMILES for [(E)-but-2-enyl] dimethyl phosphate is C/C=C/COP(=O)(OC)OC.
What is the InChIKey of [(E)-but-2-enyl] dimethyl phosphate?
The InChIKey is LAEQDAPXJAUJLY-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H13O4P/c1-4-5-6-10-11(7,8-2)9-3/h4-5H,6H2,1-3H3/b5-4+.
What are the key properties of [(E)-but-2-enyl] dimethyl phosphate?
[(E)-but-2-enyl] 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 [(E)-but-2-enyl] dimethyl phosphate is sourced from PubChem (CID 10329919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).