1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one

C21H27BrO3 — CID 54117714

IUPAC1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one
SMILESCC(=CCOC1CCCCO1)CCC=C(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H27BrO3/c1-16(13-15-25-20-8-3-4-14-24-20)6-5-7-17(2)21(23)18-9-11-19(22)12-10-18/h7,9-13,20H,3-6,8,14-15H2,1-2H3
InChIKeyNLMYUVRNYDIRBY-UHFFFAOYSA-N
MW407.35 g/mol
LogP5.85
Rot. Bonds8

About 1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one

1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one (PubChem CID 54117714) has the molecular formula C21H27BrO3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one
PubChem CID54117714
Molecular FormulaC21H27BrO3
Molecular Weight407.35 g/mol
Exact Mass406.11
IUPAC Name1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one
SMILESCC(=CCOC1CCCCO1)CCC=C(C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H27BrO3/c1-16(13-15-25-20-8-3-4-14-24-20)6-5-7-17(2)21(23)18-9-11-19(22)12-10-18/h7,9-13,20H,3-6,8,14-15H2,1-2H3
InChIKeyNLMYUVRNYDIRBY-UHFFFAOYSA-N
XLogP5.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.35
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 54387343
2-[(E)-6-cyclopropylidene-3-methylhex-2-enoxy]oxane
CID 56851675
[4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone
CID 58732511
[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate
CID 11246822
2-[(2E,6Z)-7-(fluoromethyl)-3,11-dimethyldodeca-2,6,10-trienoxy]oxane
CID 25227676
(Z)-2-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 59748857
2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-ol
CID 70162877
tert-butyl-dimethyl-[(4E,8E,12E)-4,8,12-trimethyl-14-(oxan-2-yloxy)tetradeca-4,8,12-trienoxy]silane
CID 10928713
7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol
CID 54406454
2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane
CID 23726956
(2S)-2-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]oxane
CID 93475878

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one?
The IUPAC name of 1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one (CID 54117714) is 1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one is CC(=CCOC1CCCCO1)CCC=C(C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one?
The InChIKey is NLMYUVRNYDIRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrO3/c1-16(13-15-25-20-8-3-4-14-24-20)6-5-7-17(2)21(23)18-9-11-19(22)12-10-18/h7,9-13,20H,3-6,8,14-15H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one?
1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one has a molecular weight of 407.35 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one is sourced from PubChem (CID 54117714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).