1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one

C16H19BrO3 — CID 162941077

IUPAC1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one
SMILESCC(C)=CCCC(C)=CC(=O)c1cc(O)cc(Br)c1O
InChIInChI=1S/C16H19BrO3/c1-10(2)5-4-6-11(3)7-15(19)13-8-12(18)9-14(17)16(13)20/h5,7-9,18,20H,4,6H2,1-3H3
InChIKeyZBBFBLKJCIWCPI-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.74
Rot. Bonds5

About 1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one

1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one (PubChem CID 162941077) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one.

Molecular Properties

Compound Name1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one
PubChem CID162941077
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one
SMILESCC(C)=CCCC(C)=CC(=O)c1cc(O)cc(Br)c1O
InChIInChI=1S/C16H19BrO3/c1-10(2)5-4-6-11(3)7-15(19)13-8-12(18)9-14(17)16(13)20/h5,7-9,18,20H,4,6H2,1-3H3
InChIKeyZBBFBLKJCIWCPI-UHFFFAOYSA-N
XLogP4.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid
CID 76609559
3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid
CID 71598391
tetrakis((2E)-3,7-dimethylocta-2,6-dienoate);molybdenum(4+)
CID 175882289
barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)
CID 175905407
1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
CID 162848992
(4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275325
[3,4-dihydroxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)phenyl] acetate
CID 162881002
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
CID 10859675
(4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275320
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one?
The IUPAC name of 1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one (CID 162941077) is 1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one.
What is the SMILES notation for 1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one?
The canonical SMILES for 1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one is CC(C)=CCCC(C)=CC(=O)c1cc(O)cc(Br)c1O.
What is the InChIKey of 1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one?
The InChIKey is ZBBFBLKJCIWCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c1-10(2)5-4-6-11(3)7-15(19)13-8-12(18)9-14(17)16(13)20/h5,7-9,18,20H,4,6H2,1-3H3.
What are the key properties of 1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one?
1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one has a molecular weight of 339.23 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one is sourced from PubChem (CID 162941077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).