ethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate

C13H25O5P — CID 54005430

IUPACethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate
SMILESCCOC(=O)C=C(C)CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C13H25O5P/c1-7-16-13(14)8-12(6)9-19(15,17-10(2)3)18-11(4)5/h8,10-11H,7,9H2,1-6H3
InChIKeyKONRHKAOVIOPGU-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.54
Rot. Bonds8

About ethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate

ethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate (PubChem CID 54005430) has the molecular formula C13H25O5P and a molecular weight of 292.31 g/mol. Its IUPAC name is ethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate
PubChem CID54005430
Molecular FormulaC13H25O5P
Molecular Weight292.31 g/mol
Exact Mass292.14
IUPAC Nameethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate
SMILESCCOC(=O)C=C(C)CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C13H25O5P/c1-7-16-13(14)8-12(6)9-19(15,17-10(2)3)18-11(4)5/h8,10-11H,7,9H2,1-6H3
InChIKeyKONRHKAOVIOPGU-UHFFFAOYSA-N
XLogP3.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate?
The IUPAC name of ethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate (CID 54005430) is ethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate.
What is the SMILES notation for ethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate?
The canonical SMILES for ethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate is CCOC(=O)C=C(C)CP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of ethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate?
The InChIKey is KONRHKAOVIOPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O5P/c1-7-16-13(14)8-12(6)9-19(15,17-10(2)3)18-11(4)5/h8,10-11H,7,9H2,1-6H3.
What are the key properties of ethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate?
ethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate has a molecular weight of 292.31 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-di(propan-2-yloxy)phosphoryl-3-methylbut-2-enoate is sourced from PubChem (CID 54005430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).