1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol

C34H50BBrO8 — CID 162139030

IUPAC1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol
SMILESC=CB(OCCCC)OCCCC.C=Cc1cc(C(C)=O)ccc1CO.CC(=O)c1ccc(CO)c(Br)c1.OC1CCCO1
InChIInChI=1S/C11H12O2.C10H21BO2.C9H9BrO2.C4H8O2/c1-3-9-6-10(8(2)13)4-5-11(9)7-12;1-4-7-9-12-11(6-3)13-10-8-5-2;1-6(12)7-2-3-8(5-11)9(10)4-7;5-4-2-1-3-6-4/h3-6,12H,1,7H2,2H3;6H,3-5,7-10H2,1-2H3;2-4,11H,5H2,1H3;4-5H,1-3H2
InChIKeyZJRKMBDIUSOZIQ-UHFFFAOYSA-N
MW677.48 g/mol
LogP7.12
Rot. Bonds14

About 1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol

1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol (PubChem CID 162139030) has the molecular formula C34H50BBrO8 and a molecular weight of 677.48 g/mol. Its IUPAC name is 1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol.

Molecular Properties

Compound Name1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol
PubChem CID162139030
Molecular FormulaC34H50BBrO8
Molecular Weight677.48 g/mol
Exact Mass676.28
IUPAC Name1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol
SMILESC=CB(OCCCC)OCCCC.C=Cc1cc(C(C)=O)ccc1CO.CC(=O)c1ccc(CO)c(Br)c1.OC1CCCO1
InChIInChI=1S/C11H12O2.C10H21BO2.C9H9BrO2.C4H8O2/c1-3-9-6-10(8(2)13)4-5-11(9)7-12;1-4-7-9-12-11(6-3)13-10-8-5-2;1-6(12)7-2-3-8(5-11)9(10)4-7;5-4-2-1-3-6-4/h3-6,12H,1,7H2,2H3;6H,3-5,7-10H2,1-2H3;2-4,11H,5H2,1H3;4-5H,1-3H2
InChIKeyZJRKMBDIUSOZIQ-UHFFFAOYSA-N
XLogP7.12
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.48
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone
CID 130130966
1-[4-bromo-3-(hydroxymethyl)phenyl]ethanone
CID 118573514
ethyl 2-(4-acetyl-2-bromophenyl)acetate
CID 121231889
1-(3-but-3-enyl-4-butylphenyl)ethanone
CID 130327544
[2-[2-(oxolan-2-yl)ethoxy]-4-propoxyphenyl]methanol
CID 65163131
1-[3-hydroxy-4-(hydroxymethyl)phenyl]ethanone
CID 90368486
1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
CID 54849741
1-(4-butoxy-3-ethylphenyl)ethanone
CID 90741782
[4-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]methanol
CID 65162887
3-bromo-4-butoxy-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4956054
3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141903
methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
CID 102766465

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol?
The IUPAC name of 1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol (CID 162139030) is 1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol.
What is the SMILES notation for 1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol?
The canonical SMILES for 1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol is C=CB(OCCCC)OCCCC.C=Cc1cc(C(C)=O)ccc1CO.CC(=O)c1ccc(CO)c(Br)c1.OC1CCCO1.
What is the InChIKey of 1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol?
The InChIKey is ZJRKMBDIUSOZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C10H21BO2.C9H9BrO2.C4H8O2/c1-3-9-6-10(8(2)13)4-5-11(9)7-12;1-4-7-9-12-11(6-3)13-10-8-5-2;1-6(12)7-2-3-8(5-11)9(10)4-7;5-4-2-1-3-6-4/h3-6,12H,1,7H2,2H3;6H,3-5,7-10H2,1-2H3;2-4,11H,5H2,1H3;4-5H,1-3H2.
What are the key properties of 1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol?
1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol has a molecular weight of 677.48 g/mol, XLogP of 7.12, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(hydroxymethyl)phenyl]ethanone;dibutoxy(ethenyl)borane;1-[3-ethenyl-4-(hydroxymethyl)phenyl]ethanone;oxolan-2-ol is sourced from PubChem (CID 162139030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).