5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid

C16H22O5 — CID 62934490

IUPAC5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
SMILESCCOc1ccc(C(=O)CC(C)CC(=O)O)cc1OCC
InChIInChI=1S/C16H22O5/c1-4-20-14-7-6-12(10-15(14)21-5-2)13(17)8-11(3)9-16(18)19/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyNSLYCWLBDPCECQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.17
Rot. Bonds9

About 5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid

5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid (PubChem CID 62934490) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
PubChem CID62934490
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
SMILESCCOc1ccc(C(=O)CC(C)CC(=O)O)cc1OCC
InChIInChI=1S/C16H22O5/c1-4-20-14-7-6-12(10-15(14)21-5-2)13(17)8-11(3)9-16(18)19/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyNSLYCWLBDPCECQ-UHFFFAOYSA-N
XLogP3.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-ethoxy-4-(3-methylbutanoyl)phenoxy]acetic acid
CID 154190033
5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 24727207
5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 55155396
3-amino-1-(3,4-diethoxyphenyl)hexan-1-one
CID 116607978
2-[2-ethoxy-4-(propan-2-ylcarbamoyl)phenoxy]acetic acid
CID 119179061
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
CID 131632754
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone
CID 116556276
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
CID 43337636

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid (CID 62934490) is 5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid is CCOc1ccc(C(=O)CC(C)CC(=O)O)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid?
The InChIKey is NSLYCWLBDPCECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-20-14-7-6-12(10-15(14)21-5-2)13(17)8-11(3)9-16(18)19/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,19).
What are the key properties of 5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid?
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62934490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).