diethyl [(Z,2S)-oct-3-en-2-yl] phosphate

C12H25O4P — CID 46850470

IUPACdiethyl [(Z,2S)-oct-3-en-2-yl] phosphate
SMILESCCCC/C=C\[C@H](C)OP(=O)(OCC)OCC
InChIInChI=1S/C12H25O4P/c1-5-8-9-10-11-12(4)16-17(13,14-6-2)15-7-3/h10-12H,5-9H2,1-4H3/b11-10-/t12-/m0/s1
InChIKeyRBGRJCSSJPJHNF-WEHUKYGOSA-N
MW264.30 g/mol
LogP4.32
Rot. Bonds10

About diethyl [(Z,2S)-oct-3-en-2-yl] phosphate

diethyl [(Z,2S)-oct-3-en-2-yl] phosphate (PubChem CID 46850470) has the molecular formula C12H25O4P and a molecular weight of 264.30 g/mol. Its IUPAC name is diethyl [(Z,2S)-oct-3-en-2-yl] phosphate.

Molecular Properties

Compound Namediethyl [(Z,2S)-oct-3-en-2-yl] phosphate
PubChem CID46850470
Molecular FormulaC12H25O4P
Molecular Weight264.30 g/mol
Exact Mass264.15
IUPAC Namediethyl [(Z,2S)-oct-3-en-2-yl] phosphate
SMILESCCCC/C=C\[C@H](C)OP(=O)(OCC)OCC
InChIInChI=1S/C12H25O4P/c1-5-8-9-10-11-12(4)16-17(13,14-6-2)15-7-3/h10-12H,5-9H2,1-4H3/b11-10-/t12-/m0/s1
InChIKeyRBGRJCSSJPJHNF-WEHUKYGOSA-N
XLogP4.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(Z,2S)-oct-3-en-2-yl] phosphate?
The IUPAC name of diethyl [(Z,2S)-oct-3-en-2-yl] phosphate (CID 46850470) is diethyl [(Z,2S)-oct-3-en-2-yl] phosphate.
What is the SMILES notation for diethyl [(Z,2S)-oct-3-en-2-yl] phosphate?
The canonical SMILES for diethyl [(Z,2S)-oct-3-en-2-yl] phosphate is CCCC/C=C\[C@H](C)OP(=O)(OCC)OCC.
What is the InChIKey of diethyl [(Z,2S)-oct-3-en-2-yl] phosphate?
The InChIKey is RBGRJCSSJPJHNF-WEHUKYGOSA-N. The full InChI is InChI=1S/C12H25O4P/c1-5-8-9-10-11-12(4)16-17(13,14-6-2)15-7-3/h10-12H,5-9H2,1-4H3/b11-10-/t12-/m0/s1.
What are the key properties of diethyl [(Z,2S)-oct-3-en-2-yl] phosphate?
diethyl [(Z,2S)-oct-3-en-2-yl] phosphate has a molecular weight of 264.30 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(Z,2S)-oct-3-en-2-yl] phosphate is sourced from PubChem (CID 46850470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).