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

C13H27O4P — CID 135073012

IUPAC[(E)-4,4-dimethylpent-2-enyl] dipropan-2-yl phosphate
SMILESCC(C)OP(=O)(OC/C=C/C(C)(C)C)OC(C)C
InChIInChI=1S/C13H27O4P/c1-11(2)16-18(14,17-12(3)4)15-10-8-9-13(5,6)7/h8-9,11-12H,10H2,1-7H3/b9-8+
InChIKeyYBIBUOFRFMWWJY-CMDGGOBGSA-N
MW278.33 g/mol
LogP4.56
Rot. Bonds7

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

[(E)-4,4-dimethylpent-2-enyl] dipropan-2-yl phosphate (PubChem CID 135073012) has the molecular formula C13H27O4P and a molecular weight of 278.33 g/mol. Its IUPAC name is [(E)-4,4-dimethylpent-2-enyl] dipropan-2-yl phosphate.

Molecular Properties

Compound Name[(E)-4,4-dimethylpent-2-enyl] dipropan-2-yl phosphate
PubChem CID135073012
Molecular FormulaC13H27O4P
Molecular Weight278.33 g/mol
Exact Mass278.16
IUPAC Name[(E)-4,4-dimethylpent-2-enyl] dipropan-2-yl phosphate
SMILESCC(C)OP(=O)(OC/C=C/C(C)(C)C)OC(C)C
InChIInChI=1S/C13H27O4P/c1-11(2)16-18(14,17-12(3)4)15-10-8-9-13(5,6)7/h8-9,11-12H,10H2,1-7H3/b9-8+
InChIKeyYBIBUOFRFMWWJY-CMDGGOBGSA-N
XLogP4.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 54.56
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 [(E)-4,4-dimethylpent-2-enyl] dipropan-2-yl phosphate?
The IUPAC name of [(E)-4,4-dimethylpent-2-enyl] dipropan-2-yl phosphate (CID 135073012) is [(E)-4,4-dimethylpent-2-enyl] dipropan-2-yl phosphate.
What is the SMILES notation for [(E)-4,4-dimethylpent-2-enyl] dipropan-2-yl phosphate?
The canonical SMILES for [(E)-4,4-dimethylpent-2-enyl] dipropan-2-yl phosphate is CC(C)OP(=O)(OC/C=C/C(C)(C)C)OC(C)C.
What is the InChIKey of [(E)-4,4-dimethylpent-2-enyl] dipropan-2-yl phosphate?
The InChIKey is YBIBUOFRFMWWJY-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H27O4P/c1-11(2)16-18(14,17-12(3)4)15-10-8-9-13(5,6)7/h8-9,11-12H,10H2,1-7H3/b9-8+.
What are the key properties of [(E)-4,4-dimethylpent-2-enyl] dipropan-2-yl phosphate?
[(E)-4,4-dimethylpent-2-enyl] dipropan-2-yl phosphate has a molecular weight of 278.33 g/mol, XLogP of 4.56, 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] dipropan-2-yl phosphate is sourced from PubChem (CID 135073012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).