1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one

C17H26O3 — CID 114963735

IUPAC1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C17H26O3/c1-5-7-8-13(6-2)11-16(18)15-12-14(19-3)9-10-17(15)20-4/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyZRVNZJJMKBQCAG-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.49
Rot. Bonds9

About 1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one

1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one (PubChem CID 114963735) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one
PubChem CID114963735
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C17H26O3/c1-5-7-8-13(6-2)11-16(18)15-12-14(19-3)9-10-17(15)20-4/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyZRVNZJJMKBQCAG-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 115795319
1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one
CID 115480661
1-(2,5-dimethoxyphenyl)-5-methylhexan-1-one
CID 115795487
2-[(2,5-dimethoxybenzoyl)amino]hexanoic acid
CID 43387107
1-(2,5-dimethoxyphenyl)-3-(2-ethylhexyl)urea
CID 75864935
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2360410
2-ethylhexyl 3-(2,5-dimethoxyphenyl)propanoate
CID 66702447
1-(2,5-dimethoxybenzoyl)peroxyhexyl 2,5-dimethoxybenzenecarboperoxoate
CID 173266166
butyl 2,5-dimethoxybenzenecarboperoxoate
CID 173266594
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
6-(2,5-dimethoxyphenyl)-2-methyl-6-oxohexanoic acid
CID 70041189
1-(2,5-dimethoxybenzoyl)peroxydodecyl 2,5-dimethoxybenzenecarboperoxoate
CID 173265865

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one (CID 114963735) is 1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one is CCCCC(CC)CC(=O)c1cc(OC)ccc1OC.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one?
The InChIKey is ZRVNZJJMKBQCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-7-8-13(6-2)11-16(18)15-12-14(19-3)9-10-17(15)20-4/h9-10,12-13H,5-8,11H2,1-4H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one?
1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one has a molecular weight of 278.39 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one is sourced from PubChem (CID 114963735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).