(E)-1-dimethylphosphorylpent-3-en-2-one

C7H13O2P — CID 89316968

IUPAC(E)-1-dimethylphosphorylpent-3-en-2-one
SMILESC/C=C/C(=O)CP(C)(C)=O
InChIInChI=1S/C7H13O2P/c1-4-5-7(8)6-10(2,3)9/h4-5H,6H2,1-3H3/b5-4+
InChIKeyKPESHOVHUIRUHR-SNAWJCMRSA-N
MW160.15 g/mol
LogP1.75
Rot. Bonds3

About (E)-1-dimethylphosphorylpent-3-en-2-one

(E)-1-dimethylphosphorylpent-3-en-2-one (PubChem CID 89316968) has the molecular formula C7H13O2P and a molecular weight of 160.15 g/mol. Its IUPAC name is (E)-1-dimethylphosphorylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-dimethylphosphorylpent-3-en-2-one
PubChem CID89316968
Molecular FormulaC7H13O2P
Molecular Weight160.15 g/mol
Exact Mass160.07
IUPAC Name(E)-1-dimethylphosphorylpent-3-en-2-one
SMILESC/C=C/C(=O)CP(C)(C)=O
InChIInChI=1S/C7H13O2P/c1-4-5-7(8)6-10(2,3)9/h4-5H,6H2,1-3H3/b5-4+
InChIKeyKPESHOVHUIRUHR-SNAWJCMRSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-dimethylphosphorylpent-3-en-2-one?
The IUPAC name of (E)-1-dimethylphosphorylpent-3-en-2-one (CID 89316968) is (E)-1-dimethylphosphorylpent-3-en-2-one.
What is the SMILES notation for (E)-1-dimethylphosphorylpent-3-en-2-one?
The canonical SMILES for (E)-1-dimethylphosphorylpent-3-en-2-one is C/C=C/C(=O)CP(C)(C)=O.
What is the InChIKey of (E)-1-dimethylphosphorylpent-3-en-2-one?
The InChIKey is KPESHOVHUIRUHR-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H13O2P/c1-4-5-7(8)6-10(2,3)9/h4-5H,6H2,1-3H3/b5-4+.
What are the key properties of (E)-1-dimethylphosphorylpent-3-en-2-one?
(E)-1-dimethylphosphorylpent-3-en-2-one has a molecular weight of 160.15 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-dimethylphosphorylpent-3-en-2-one is sourced from PubChem (CID 89316968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).