1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one

C18H28O2 — CID 83942574

IUPAC1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)Cc1cc(CC)ccc1OCC
InChIInChI=1S/C18H28O2/c1-5-8-17(19)12-14(4)11-16-13-15(6-2)9-10-18(16)20-7-3/h9-10,13-14H,5-8,11-12H2,1-4H3
InChIKeyHMMJBGXFWQKFIG-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.59
Rot. Bonds9

About 1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one

1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one (PubChem CID 83942574) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one.

Molecular Properties

Compound Name1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one
PubChem CID83942574
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one
SMILESCCCC(=O)CC(C)Cc1cc(CC)ccc1OCC
InChIInChI=1S/C18H28O2/c1-5-8-17(19)12-14(4)11-16-13-15(6-2)9-10-18(16)20-7-3/h9-10,13-14H,5-8,11-12H2,1-4H3
InChIKeyHMMJBGXFWQKFIG-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-methylheptan-4-one
CID 83921192
1-(5-chloro-2-propoxyphenyl)-2-methylheptan-4-one
CID 83933394
1-(5-tert-butyl-2-propoxyphenyl)-2-methylheptan-4-one
CID 83935602
5-(5-ethyl-2-methoxyphenyl)-4-methylpentan-2-one
CID 83942693
1-(5-bromo-2-methoxyphenyl)-2-methylheptan-4-one
CID 83933770
2-[(2-ethoxy-5-ethylphenyl)methyl]propane-1,3-diamine
CID 83942546
1-(4-methoxyphenyl)-2-methylheptan-4-one
CID 83932106
1-(2,5-dimethyl-4-propoxyphenyl)-2-methylheptan-4-one
CID 83940970
5-(2,5-diethylphenyl)-4-methylpentan-2-one
CID 83920938
5-(3,4-diethoxyphenyl)-4-methylpentan-2-one
CID 83923565
1-(2-fluoro-4-methylphenyl)-2-methylheptan-4-one
CID 83925746
3-(2-ethoxy-5-ethylphenyl)-1-(2-ethoxyphenyl)propan-1-one
CID 70018291

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one?
The IUPAC name of 1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one (CID 83942574) is 1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one.
What is the SMILES notation for 1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one?
The canonical SMILES for 1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one is CCCC(=O)CC(C)Cc1cc(CC)ccc1OCC.
What is the InChIKey of 1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one?
The InChIKey is HMMJBGXFWQKFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-8-17(19)12-14(4)11-16-13-15(6-2)9-10-18(16)20-7-3/h9-10,13-14H,5-8,11-12H2,1-4H3.
What are the key properties of 1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one?
1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one has a molecular weight of 276.42 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-5-ethylphenyl)-2-methylheptan-4-one is sourced from PubChem (CID 83942574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).