(Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one

C11H20BrO4P — CID 13171574

IUPAC(Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one
SMILESCCC(=O)/C(Br)=C/P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C11H20BrO4P/c1-6-11(13)10(12)7-17(14,15-8(2)3)16-9(4)5/h7-9H,6H2,1-5H3/b10-7-
InChIKeyNFZPAEVZNOUASC-YFHOEESVSA-N
MW327.16 g/mol
LogP4.24
Rot. Bonds7

About (Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one

(Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one (PubChem CID 13171574) has the molecular formula C11H20BrO4P and a molecular weight of 327.16 g/mol. Its IUPAC name is (Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one.

Molecular Properties

Compound Name(Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one
PubChem CID13171574
Molecular FormulaC11H20BrO4P
Molecular Weight327.16 g/mol
Exact Mass326.03
IUPAC Name(Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one
SMILESCCC(=O)/C(Br)=C/P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C11H20BrO4P/c1-6-11(13)10(12)7-17(14,15-8(2)3)16-9(4)5/h7-9H,6H2,1-5H3/b10-7-
InChIKeyNFZPAEVZNOUASC-YFHOEESVSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 54.24
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

(E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one
CID 13171563
4-bromohex-4-en-3-one
CID 57358764
1-di(propan-2-yloxy)phosphorylbut-1-ene
CID 176894704
1-di(propan-2-yloxy)phosphorylbutan-1-one
CID 15685101
copper bis(dipropan-2-yl phosphate)
CID 159825108
2-[ethyl-[ethyl(propan-2-yloxy)phosphoryl]oxyphosphoryl]oxypropane
CID 134976793
(E)-1-di(propan-2-yloxy)phosphorylpent-2-en-1-one
CID 125476499
2-dimethylphosphoryloxypropane
CID 12572720
butan-2-yl dipropan-2-yl phosphate
CID 71379379
(1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol
CID 23265977
1-di(propan-2-yloxy)phosphoryl-N,N-diethylformamide
CID 4204254
ethyl 2-di(propan-2-yloxy)phosphoryl-2-fluoroacetate
CID 11207945

Frequently Asked Questions

What is the IUPAC name of (Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one?
The IUPAC name of (Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one (CID 13171574) is (Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one.
What is the SMILES notation for (Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one?
The canonical SMILES for (Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one is CCC(=O)/C(Br)=C/P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of (Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one?
The InChIKey is NFZPAEVZNOUASC-YFHOEESVSA-N. The full InChI is InChI=1S/C11H20BrO4P/c1-6-11(13)10(12)7-17(14,15-8(2)3)16-9(4)5/h7-9H,6H2,1-5H3/b10-7-.
What are the key properties of (Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one?
(Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one has a molecular weight of 327.16 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one is sourced from PubChem (CID 13171574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).