methyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate

C12H23O5P — CID 134897872

IUPACmethyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate
SMILESCOC(=O)/C=C/C(C)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C12H23O5P/c1-9(2)16-18(14,17-10(3)4)11(5)7-8-12(13)15-6/h7-11H,1-6H3/b8-7+
InChIKeyDHGBJKHJKZNHIT-BQYQJAHWSA-N
MW278.29 g/mol
LogP3.15
Rot. Bonds7

About methyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate

methyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate (PubChem CID 134897872) has the molecular formula C12H23O5P and a molecular weight of 278.29 g/mol. Its IUPAC name is methyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate
PubChem CID134897872
Molecular FormulaC12H23O5P
Molecular Weight278.29 g/mol
Exact Mass278.13
IUPAC Namemethyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate
SMILESCOC(=O)/C=C/C(C)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C12H23O5P/c1-9(2)16-18(14,17-10(3)4)11(5)7-8-12(13)15-6/h7-11H,1-6H3/b8-7+
InChIKeyDHGBJKHJKZNHIT-BQYQJAHWSA-N
XLogP3.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.15
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 methyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate?
The IUPAC name of methyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate (CID 134897872) is methyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate.
What is the SMILES notation for methyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate?
The canonical SMILES for methyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate is COC(=O)/C=C/C(C)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of methyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate?
The InChIKey is DHGBJKHJKZNHIT-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H23O5P/c1-9(2)16-18(14,17-10(3)4)11(5)7-8-12(13)15-6/h7-11H,1-6H3/b8-7+.
What are the key properties of methyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate?
methyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate has a molecular weight of 278.29 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-di(propan-2-yloxy)phosphorylpent-2-enoate is sourced from PubChem (CID 134897872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).