diethyl [(E)-4-methylpent-2-enyl] phosphate

C10H21O4P — CID 125476537

IUPACdiethyl [(E)-4-methylpent-2-enyl] phosphate
SMILESCCOP(=O)(OCC)OC/C=C/C(C)C
InChIInChI=1S/C10H21O4P/c1-5-12-15(11,13-6-2)14-9-7-8-10(3)4/h7-8,10H,5-6,9H2,1-4H3/b8-7+
InChIKeyJIXSKQFAPONRSV-BQYQJAHWSA-N
MW236.25 g/mol
LogP3.40
Rot. Bonds8

About diethyl [(E)-4-methylpent-2-enyl] phosphate

diethyl [(E)-4-methylpent-2-enyl] phosphate (PubChem CID 125476537) has the molecular formula C10H21O4P and a molecular weight of 236.25 g/mol. Its IUPAC name is diethyl [(E)-4-methylpent-2-enyl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-4-methylpent-2-enyl] phosphate
PubChem CID125476537
Molecular FormulaC10H21O4P
Molecular Weight236.25 g/mol
Exact Mass236.12
IUPAC Namediethyl [(E)-4-methylpent-2-enyl] phosphate
SMILESCCOP(=O)(OCC)OC/C=C/C(C)C
InChIInChI=1S/C10H21O4P/c1-5-12-15(11,13-6-2)14-9-7-8-10(3)4/h7-8,10H,5-6,9H2,1-4H3/b8-7+
InChIKeyJIXSKQFAPONRSV-BQYQJAHWSA-N
XLogP3.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 53.40
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

2-Trans,6-trans-farnesyl diphosphate(3-)
CID 15983959
Geranyl diphosphate(3-)
CID 19379894
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, 1-(dihydrogen phosphate), (2E,6E)-
CID 10357552
Farnesyl monophosphate
CID 6440220
(2e,6e)-7,11-Dimethyldodeca-2,6,10-Trien-1-Yl Trihydrogen Diphosphate
CID 15818142
(2E,6E)-Farnesyl phosphate
CID 46926298
2-cis,6-trans-Farnesyl diphosphate(3-)
CID 25245621
Neryl diphosphate(3-)
CID 25245689
(2Z,6Z)-farnesyl diphosphate
CID 45479402
Geranyl phosphate
CID 5280394
(E)-2-methylgeranyl diphosphate(3-)
CID 51351721
Geranyl monophosphate
CID 52940120

Frequently Asked Questions

What is the IUPAC name of diethyl [(E)-4-methylpent-2-enyl] phosphate?
The IUPAC name of diethyl [(E)-4-methylpent-2-enyl] phosphate (CID 125476537) is diethyl [(E)-4-methylpent-2-enyl] phosphate.
What is the SMILES notation for diethyl [(E)-4-methylpent-2-enyl] phosphate?
The canonical SMILES for diethyl [(E)-4-methylpent-2-enyl] phosphate is CCOP(=O)(OCC)OC/C=C/C(C)C.
What is the InChIKey of diethyl [(E)-4-methylpent-2-enyl] phosphate?
The InChIKey is JIXSKQFAPONRSV-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H21O4P/c1-5-12-15(11,13-6-2)14-9-7-8-10(3)4/h7-8,10H,5-6,9H2,1-4H3/b8-7+.
What are the key properties of diethyl [(E)-4-methylpent-2-enyl] phosphate?
diethyl [(E)-4-methylpent-2-enyl] phosphate has a molecular weight of 236.25 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(E)-4-methylpent-2-enyl] phosphate is sourced from PubChem (CID 125476537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).