2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one

C17H26O2 — CID 116708645

IUPAC2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one
SMILESCCOC(C(=O)c1cccc(CC(C)C)c1)C(C)C
InChIInChI=1S/C17H26O2/c1-6-19-17(13(4)5)16(18)15-9-7-8-14(11-15)10-12(2)3/h7-9,11-13,17H,6,10H2,1-5H3
InChIKeyMHTWNCNBEWFWQH-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.13
Rot. Bonds7

About 2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one

2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one (PubChem CID 116708645) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one.

Molecular Properties

Compound Name2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one
PubChem CID116708645
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one
SMILESCCOC(C(=O)c1cccc(CC(C)C)c1)C(C)C
InChIInChI=1S/C17H26O2/c1-6-19-17(13(4)5)16(18)15-9-7-8-14(11-15)10-12(2)3/h7-9,11-13,17H,6,10H2,1-5H3
InChIKeyMHTWNCNBEWFWQH-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethoxy-1-[3-(2-methylpropyl)phenyl]pentan-1-one
CID 116707745
1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-one
CID 116708727
3-(2-methylpropyl)benzamide
CID 23130390
fluoro 3-(2-methylpropyl)benzoate
CID 176661814
2-(2-methoxyphenyl)-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543131
2-amino-1-[3-(2-methylpropyl)phenyl]-2-phenylethanone
CID 116551357
(2R)-2-amino-1-[3-(2-methylpropyl)phenyl]-2-phenylethanone
CID 104891234
N,N-dimethyl-3-(2-methylpropyl)benzamide
CID 59462491
2,2-diethoxy-1-[3-(2-methylpropyl)phenyl]ethanol
CID 116543713
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
1-[3-(2-methylpropyl)phenyl]hexan-1-one
CID 115812383
3-amino-4-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-one
CID 116606467

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one?
The IUPAC name of 2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one (CID 116708645) is 2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one.
What is the SMILES notation for 2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one?
The canonical SMILES for 2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one is CCOC(C(=O)c1cccc(CC(C)C)c1)C(C)C.
What is the InChIKey of 2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one?
The InChIKey is MHTWNCNBEWFWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-6-19-17(13(4)5)16(18)15-9-7-8-14(11-15)10-12(2)3/h7-9,11-13,17H,6,10H2,1-5H3.
What are the key properties of 2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one?
2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one has a molecular weight of 262.39 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-methyl-1-[3-(2-methylpropyl)phenyl]butan-1-one is sourced from PubChem (CID 116708645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).