1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone

C14H19BrO2 — CID 103284438

IUPAC1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone
SMILESCCCC(C)COCC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H19BrO2/c1-3-5-11(2)9-17-10-14(16)12-6-4-7-13(15)8-12/h4,6-8,11H,3,5,9-10H2,1-2H3
InChIKeyZHMACMWOTKMSTH-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.08
Rot. Bonds7

About 1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone

1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone (PubChem CID 103284438) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone
PubChem CID103284438
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone
SMILESCCCC(C)COCC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H19BrO2/c1-3-5-11(2)9-17-10-14(16)12-6-4-7-13(15)8-12/h4,6-8,11H,3,5,9-10H2,1-2H3
InChIKeyZHMACMWOTKMSTH-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylpentoxy)-1-phenylethanone
CID 103284390
[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2404662
1-(3-bromophenyl)butan-1-one
CID 18417701
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione
CID 62745023
1-(3-bromophenyl)-2-[(4-chlorophenyl)methoxy]ethanone
CID 65126287
1-(5-chlorothiophen-2-yl)-2-(2-methylpentoxy)ethanone
CID 103284397
1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone
CID 82788646
1-(3-bromophenyl)-2-propan-2-ylsulfinylethanone
CID 64639156

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone (CID 103284438) is 1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone is CCCC(C)COCC(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone?
The InChIKey is ZHMACMWOTKMSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-3-5-11(2)9-17-10-14(16)12-6-4-7-13(15)8-12/h4,6-8,11H,3,5,9-10H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone?
1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone has a molecular weight of 299.21 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone is sourced from PubChem (CID 103284438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).