[(E)-but-2-enyl] dipropan-2-yl phosphate

C10H21O4P — CID 124680681

IUPAC[(E)-but-2-enyl] dipropan-2-yl phosphate
SMILESC/C=C/COP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C10H21O4P/c1-6-7-8-12-15(11,13-9(2)3)14-10(4)5/h6-7,9-10H,8H2,1-5H3/b7-6+
InChIKeyRGHSFCJPWQPHBL-VOTSOKGWSA-N
MW236.25 g/mol
LogP3.54
Rot. Bonds7

About [(E)-but-2-enyl] dipropan-2-yl phosphate

[(E)-but-2-enyl] dipropan-2-yl phosphate (PubChem CID 124680681) has the molecular formula C10H21O4P and a molecular weight of 236.25 g/mol. Its IUPAC name is [(E)-but-2-enyl] dipropan-2-yl phosphate.

Molecular Properties

Compound Name[(E)-but-2-enyl] dipropan-2-yl phosphate
PubChem CID124680681
Molecular FormulaC10H21O4P
Molecular Weight236.25 g/mol
Exact Mass236.12
IUPAC Name[(E)-but-2-enyl] dipropan-2-yl phosphate
SMILESC/C=C/COP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C10H21O4P/c1-6-7-8-12-15(11,13-9(2)3)14-10(4)5/h6-7,9-10H,8H2,1-5H3/b7-6+
InChIKeyRGHSFCJPWQPHBL-VOTSOKGWSA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 53.54
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)-but-2-enyl] dipropan-2-yl phosphate?
The IUPAC name of [(E)-but-2-enyl] dipropan-2-yl phosphate (CID 124680681) is [(E)-but-2-enyl] dipropan-2-yl phosphate.
What is the SMILES notation for [(E)-but-2-enyl] dipropan-2-yl phosphate?
The canonical SMILES for [(E)-but-2-enyl] dipropan-2-yl phosphate is C/C=C/COP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of [(E)-but-2-enyl] dipropan-2-yl phosphate?
The InChIKey is RGHSFCJPWQPHBL-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H21O4P/c1-6-7-8-12-15(11,13-9(2)3)14-10(4)5/h6-7,9-10H,8H2,1-5H3/b7-6+.
What are the key properties of [(E)-but-2-enyl] dipropan-2-yl phosphate?
[(E)-but-2-enyl] dipropan-2-yl phosphate has a molecular weight of 236.25 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] dipropan-2-yl phosphate is sourced from PubChem (CID 124680681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).