(E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one

C11H21O4P — CID 125476499

IUPAC(E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one
SMILESCC/C=C/C(=O)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C11H21O4P/c1-6-7-8-11(12)16(13,14-9(2)3)15-10(4)5/h7-10H,6H2,1-5H3/b8-7+
InChIKeyBIDXCEAFYLNGTA-BQYQJAHWSA-N
MW248.26 g/mol
LogP3.52
Rot. Bonds7

About (E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one

(E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one (PubChem CID 125476499) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is (E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one
PubChem CID125476499
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Name(E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one
SMILESCC/C=C/C(=O)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C11H21O4P/c1-6-7-8-11(12)16(13,14-9(2)3)15-10(4)5/h7-10H,6H2,1-5H3/b8-7+
InChIKeyBIDXCEAFYLNGTA-BQYQJAHWSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-di(propan-2-yloxy)phosphorylbut-1-ene
CID 176894704
ethyl di(propan-2-yloxy)phosphorylmethanedithioate
CID 11777924
1-di(propan-2-yloxy)phosphorylbutan-1-one
CID 15685101
(E)-3-methyloct-5-en-4-one
CID 14440741
1-di(propan-2-yloxy)phosphoryl-N,N-diethylformamide
CID 4204254
1-di(propan-2-yloxy)phosphoryl-3-methylbutan-1-one
CID 125475807
(1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol
CID 23265977
(E)-pent-2-enoic acid
CID 638122
(E,3R)-3-hydroxy-2,2-dimethyloct-5-en-4-one
CID 124705258
1-di(propan-2-yloxy)phosphoryl-N-hydroxy-N-methylformamide
CID 10681444
(Z)-2-oxohex-3-enoate
CID 25244119
pentan-2-yl pent-2-enoate
CID 86013956

Frequently Asked Questions

What is the IUPAC name of (E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one?
The IUPAC name of (E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one (CID 125476499) is (E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one.
What is the SMILES notation for (E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one?
The canonical SMILES for (E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one is CC/C=C/C(=O)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of (E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one?
The InChIKey is BIDXCEAFYLNGTA-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H21O4P/c1-6-7-8-11(12)16(13,14-9(2)3)15-10(4)5/h7-10H,6H2,1-5H3/b8-7+.
What are the key properties of (E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one?
(E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one has a molecular weight of 248.26 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one is sourced from PubChem (CID 125476499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).