1-(2,5-diethoxyphenyl)heptan-4-one

C17H26O3 — CID 83942828

IUPAC1-(2,5-diethoxyphenyl)heptan-4-one
SMILESCCCC(=O)CCCc1cc(OCC)ccc1OCC
InChIInChI=1S/C17H26O3/c1-4-8-15(18)10-7-9-14-13-16(19-5-2)11-12-17(14)20-6-3/h11-13H,4-10H2,1-3H3
InChIKeyDALSVHMBSZSXSU-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.18
Rot. Bonds10

About 1-(2,5-diethoxyphenyl)heptan-4-one

1-(2,5-diethoxyphenyl)heptan-4-one (PubChem CID 83942828) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)heptan-4-one.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)heptan-4-one
PubChem CID83942828
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-(2,5-diethoxyphenyl)heptan-4-one
SMILESCCCC(=O)CCCc1cc(OCC)ccc1OCC
InChIInChI=1S/C17H26O3/c1-4-8-15(18)10-7-9-14-13-16(19-5-2)11-12-17(14)20-6-3/h11-13H,4-10H2,1-3H3
InChIKeyDALSVHMBSZSXSU-UHFFFAOYSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-diethoxyphenyl)acetic acid
CID 4685204
1-(2-methyl-4-propoxyphenyl)heptan-4-one
CID 83936884
1-(2-bromo-5-methoxyphenyl)heptan-4-one
CID 65325757
1-(4-ethoxyphenyl)hexan-3-one
CID 64505470
1-(2-chloro-5-ethoxyphenyl)hexan-2-one
CID 123981340
1-(2-methyl-4-phenylmethoxyphenyl)heptan-4-one
CID 83937135
1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene
CID 83941643
1-(4-propoxyphenyl)heptan-4-one
CID 83932327
1-(2-bromo-5-methoxyphenyl)octan-4-one
CID 11255432
1-bromo-3-[5-ethoxy-2-(hydroxymethyl)phenyl]propan-2-one
CID 134616886
methyl 3-(4-ethoxy-2-ethylphenyl)propanoate
CID 82552040
1,4-diethoxy-2-prop-2-enylbenzene
CID 24770734

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)heptan-4-one?
The IUPAC name of 1-(2,5-diethoxyphenyl)heptan-4-one (CID 83942828) is 1-(2,5-diethoxyphenyl)heptan-4-one.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)heptan-4-one?
The canonical SMILES for 1-(2,5-diethoxyphenyl)heptan-4-one is CCCC(=O)CCCc1cc(OCC)ccc1OCC.
What is the InChIKey of 1-(2,5-diethoxyphenyl)heptan-4-one?
The InChIKey is DALSVHMBSZSXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-8-15(18)10-7-9-14-13-16(19-5-2)11-12-17(14)20-6-3/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-(2,5-diethoxyphenyl)heptan-4-one?
1-(2,5-diethoxyphenyl)heptan-4-one has a molecular weight of 278.39 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)heptan-4-one is sourced from PubChem (CID 83942828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).