di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate

C14H30O7P2 — CID 134976545

IUPACdi(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate
SMILESC=C(C)CCOP(=O)(OC(C)C)OP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C14H30O7P2/c1-11(2)9-10-17-22(15,18-12(3)4)21-23(16,19-13(5)6)20-14(7)8/h12-14H,1,9-10H2,2-8H3
InChIKeyPEBRPXJZVVAIPF-UHFFFAOYSA-N
MW372.34 g/mol
LogP5.48
Rot. Bonds12

About di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate

di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate (PubChem CID 134976545) has the molecular formula C14H30O7P2 and a molecular weight of 372.34 g/mol. Its IUPAC name is di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate.

Molecular Properties

Compound Namedi(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate
PubChem CID134976545
Molecular FormulaC14H30O7P2
Molecular Weight372.34 g/mol
Exact Mass372.15
IUPAC Namedi(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate
SMILESC=C(C)CCOP(=O)(OC(C)C)OP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C14H30O7P2/c1-11(2)9-10-17-22(15,18-12(3)4)21-23(16,19-13(5)6)20-14(7)8/h12-14H,1,9-10H2,2-8H3
InChIKeyPEBRPXJZVVAIPF-UHFFFAOYSA-N
XLogP5.48
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.34
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate?
The IUPAC name of di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate (CID 134976545) is di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate.
What is the SMILES notation for di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate?
The canonical SMILES for di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate is C=C(C)CCOP(=O)(OC(C)C)OP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate?
The InChIKey is PEBRPXJZVVAIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O7P2/c1-11(2)9-10-17-22(15,18-12(3)4)21-23(16,19-13(5)6)20-14(7)8/h12-14H,1,9-10H2,2-8H3.
What are the key properties of di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate?
di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate has a molecular weight of 372.34 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-yloxy)phosphoryl 3-methylbut-3-enyl propan-2-yl phosphate is sourced from PubChem (CID 134976545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).