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

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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).