[(E)-4,4-dimethylpent-2-enyl] diethyl phosphate

C11H23O4P — CID 125475979

IUPAC[(E)-4,4-dimethylpent-2-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC/C=C/C(C)(C)C
InChIInChI=1S/C11H23O4P/c1-6-13-16(12,14-7-2)15-10-8-9-11(3,4)5/h8-9H,6-7,10H2,1-5H3/b9-8+
InChIKeyHBAAAGCCEVIGHS-CMDGGOBGSA-N
MW250.27 g/mol
LogP3.79
Rot. Bonds7

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

[(E)-4,4-dimethylpent-2-enyl] diethyl phosphate (PubChem CID 125475979) has the molecular formula C11H23O4P and a molecular weight of 250.27 g/mol. Its IUPAC name is [(E)-4,4-dimethylpent-2-enyl] diethyl phosphate.

Molecular Properties

Compound Name[(E)-4,4-dimethylpent-2-enyl] diethyl phosphate
PubChem CID125475979
Molecular FormulaC11H23O4P
Molecular Weight250.27 g/mol
Exact Mass250.13
IUPAC Name[(E)-4,4-dimethylpent-2-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC/C=C/C(C)(C)C
InChIInChI=1S/C11H23O4P/c1-6-13-16(12,14-7-2)15-10-8-9-11(3,4)5/h8-9H,6-7,10H2,1-5H3/b9-8+
InChIKeyHBAAAGCCEVIGHS-CMDGGOBGSA-N
XLogP3.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 53.79
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 [(E)-4,4-dimethylpent-2-enyl] diethyl phosphate?
The IUPAC name of [(E)-4,4-dimethylpent-2-enyl] diethyl phosphate (CID 125475979) is [(E)-4,4-dimethylpent-2-enyl] diethyl phosphate.
What is the SMILES notation for [(E)-4,4-dimethylpent-2-enyl] diethyl phosphate?
The canonical SMILES for [(E)-4,4-dimethylpent-2-enyl] diethyl phosphate is CCOP(=O)(OCC)OC/C=C/C(C)(C)C.
What is the InChIKey of [(E)-4,4-dimethylpent-2-enyl] diethyl phosphate?
The InChIKey is HBAAAGCCEVIGHS-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H23O4P/c1-6-13-16(12,14-7-2)15-10-8-9-11(3,4)5/h8-9H,6-7,10H2,1-5H3/b9-8+.
What are the key properties of [(E)-4,4-dimethylpent-2-enyl] diethyl phosphate?
[(E)-4,4-dimethylpent-2-enyl] diethyl phosphate has a molecular weight of 250.27 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4-dimethylpent-2-enyl] diethyl phosphate is sourced from PubChem (CID 125475979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).