5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one

C21H34O3 — CID 146406541

IUPAC5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one
SMILESCCc1ccc(OC(C)(C)CCOC(C)(CC)CCC(C)=O)cc1
InChIInChI=1S/C21H34O3/c1-7-18-9-11-19(12-10-18)24-20(4,5)15-16-23-21(6,8-2)14-13-17(3)22/h9-12H,7-8,13-16H2,1-6H3
InChIKeyLQTLOCAXXZOZQZ-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.35
Rot. Bonds11

About 5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one

5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one (PubChem CID 146406541) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one.

Molecular Properties

Compound Name5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one
PubChem CID146406541
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one
SMILESCCc1ccc(OC(C)(C)CCOC(C)(CC)CCC(C)=O)cc1
InChIInChI=1S/C21H34O3/c1-7-18-9-11-19(12-10-18)24-20(4,5)15-16-23-21(6,8-2)14-13-17(3)22/h9-12H,7-8,13-16H2,1-6H3
InChIKeyLQTLOCAXXZOZQZ-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[2-[2-methyl-4-(3-methyl-6-oxoheptan-3-yl)oxybutan-2-yl]oxyethyl]propanamide
CID 123157989
4-[2-[3-(4-hydroxyphenoxy)-3-methylbutoxy]butan-2-yl]phenol
CID 145357107
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
ethane;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 157281363
1-(4-ethylphenoxy)propan-2-one
CID 21325379
4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyaniline
CID 126498667
4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one
CID 59531182
2-(4-ethylphenoxy)-2-methyloctanoic acid
CID 175308867
1-[5-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-1H-indol-2-yl]ethanone
CID 123544264
4-(4-ethylphenoxy)pentan-2-one
CID 64698154
methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237
N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide
CID 143668136

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one?
The IUPAC name of 5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one (CID 146406541) is 5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one.
What is the SMILES notation for 5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one?
The canonical SMILES for 5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one is CCc1ccc(OC(C)(C)CCOC(C)(CC)CCC(C)=O)cc1.
What is the InChIKey of 5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one?
The InChIKey is LQTLOCAXXZOZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-7-18-9-11-19(12-10-18)24-20(4,5)15-16-23-21(6,8-2)14-13-17(3)22/h9-12H,7-8,13-16H2,1-6H3.
What are the key properties of 5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one?
5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one has a molecular weight of 334.50 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one is sourced from PubChem (CID 146406541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).