(E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane

C24H37BrO2 — CID 145297615

IUPAC(E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane
SMILESC/C=C(\C)Br.C=C/C=C(\C=C)c1ccc(C(=O)C(C)C)cc1.CC.COC
InChIInChI=1S/C16H18O.C4H7Br.C2H6O.C2H6/c1-5-7-13(6-2)14-8-10-15(11-9-14)16(17)12(3)4;1-3-4(2)5;1-3-2;1-2/h5-12H,1-2H2,3-4H3;3H,1-2H3;1-2H3;1-2H3/b13-7+;4-3+;;
InChIKeyVHPOMIZZCHZBGH-WCEFDFIASA-N
MW437.46 g/mol
LogP7.87
Rot. Bonds5

About (E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane

(E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane (PubChem CID 145297615) has the molecular formula C24H37BrO2 and a molecular weight of 437.46 g/mol. Its IUPAC name is (E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane.

Molecular Properties

Compound Name(E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane
PubChem CID145297615
Molecular FormulaC24H37BrO2
Molecular Weight437.46 g/mol
Exact Mass436.20
IUPAC Name(E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane
SMILESC/C=C(\C)Br.C=C/C=C(\C=C)c1ccc(C(=O)C(C)C)cc1.CC.COC
InChIInChI=1S/C16H18O.C4H7Br.C2H6O.C2H6/c1-5-7-13(6-2)14-8-10-15(11-9-14)16(17)12(3)4;1-3-4(2)5;1-3-2;1-2/h5-12H,1-2H2,3-4H3;3H,1-2H3;1-2H3;1-2H3/b13-7+;4-3+;;
InChIKeyVHPOMIZZCHZBGH-WCEFDFIASA-N
XLogP7.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

p-METHYLACETOPHENONE
CID 8500
4-Isopropylacetophenone
CID 12578
4'-Ethylacetophenone
CID 13642
1-(4-Ethylphenyl)propan-1-one
CID 583750
Benzoylstearoylmethane
CID 94050
Isobutyrophenone
CID 69144
1,2-Bis(4-methylphenyl)-1,2-ethanedione
CID 76996
1-(4-Hexylphenyl)prop-2-en-1-one
CID 14899645
1,4-Diacetylbenzene
CID 13888
Heptanophenone
CID 74282
Hexanophenone
CID 70337
p-Methylbenzil
CID 75511

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane?
The IUPAC name of (E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane (CID 145297615) is (E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane.
What is the SMILES notation for (E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane?
The canonical SMILES for (E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane is C/C=C(\C)Br.C=C/C=C(\C=C)c1ccc(C(=O)C(C)C)cc1.CC.COC.
What is the InChIKey of (E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane?
The InChIKey is VHPOMIZZCHZBGH-WCEFDFIASA-N. The full InChI is InChI=1S/C16H18O.C4H7Br.C2H6O.C2H6/c1-5-7-13(6-2)14-8-10-15(11-9-14)16(17)12(3)4;1-3-4(2)5;1-3-2;1-2/h5-12H,1-2H2,3-4H3;3H,1-2H3;1-2H3;1-2H3/b13-7+;4-3+;;.
What are the key properties of (E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane?
(E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane has a molecular weight of 437.46 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromobut-2-ene;ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-methylpropan-1-one;methoxymethane is sourced from PubChem (CID 145297615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).