(E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one

C10H18BrO4P — CID 13171563

IUPAC(E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one
SMILESCC(=O)/C(Br)=C\P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C10H18BrO4P/c1-7(2)14-16(13,15-8(3)4)6-10(11)9(5)12/h6-8H,1-5H3/b10-6+
InChIKeyURTAFNPSUHKVDJ-UXBLZVDNSA-N
MW313.13 g/mol
LogP3.85
Rot. Bonds6

About (E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one

(E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one (PubChem CID 13171563) has the molecular formula C10H18BrO4P and a molecular weight of 313.13 g/mol. Its IUPAC name is (E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one
PubChem CID13171563
Molecular FormulaC10H18BrO4P
Molecular Weight313.13 g/mol
Exact Mass312.01
IUPAC Name(E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one
SMILESCC(=O)/C(Br)=C\P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C10H18BrO4P/c1-7(2)14-16(13,15-8(3)4)6-10(11)9(5)12/h6-8H,1-5H3/b10-6+
InChIKeyURTAFNPSUHKVDJ-UXBLZVDNSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 53.85
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

(Z)-2-bromo-1-di(propan-2-yloxy)phosphorylpent-1-en-3-one
CID 13171574
1-di(propan-2-yloxy)phosphorylbut-1-ene
CID 176894704
(1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol
CID 23265977
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
1-di(propan-2-yloxy)phosphorylbutan-1-one
CID 15685101
butan-2-yl dipropan-2-yl phosphate
CID 71379379
2-dimethylphosphoryloxypropane
CID 12572720
potassium;hydride;propan-2-yl dihydrogen phosphate
CID 173374044
[propan-2-yloxy(prop-2-enoyloxy)phosphoryl] prop-2-enoate
CID 175013848
1-di(propan-2-yloxy)phosphoryl-N,N-diethylformamide
CID 4204254

Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one?
The IUPAC name of (E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one (CID 13171563) is (E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one.
What is the SMILES notation for (E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one?
The canonical SMILES for (E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one is CC(=O)/C(Br)=C\P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of (E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one?
The InChIKey is URTAFNPSUHKVDJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H18BrO4P/c1-7(2)14-16(13,15-8(3)4)6-10(11)9(5)12/h6-8H,1-5H3/b10-6+.
What are the key properties of (E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one?
(E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one has a molecular weight of 313.13 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromo-4-di(propan-2-yloxy)phosphorylbut-3-en-2-one is sourced from PubChem (CID 13171563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).