5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid

C16H22O4 — CID 82266372

IUPAC5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid
SMILESCCCOc1ccc(C(=O)CCCC(=O)O)c(C)c1C
InChIInChI=1S/C16H22O4/c1-4-10-20-15-9-8-13(11(2)12(15)3)14(17)6-5-7-16(18)19/h8-9H,4-7,10H2,1-3H3,(H,18,19)
InChIKeyIFJZGLHAWRZVKF-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.53
Rot. Bonds8

About 5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid

5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid (PubChem CID 82266372) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid
PubChem CID82266372
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid
SMILESCCCOc1ccc(C(=O)CCCC(=O)O)c(C)c1C
InChIInChI=1S/C16H22O4/c1-4-10-20-15-9-8-13(11(2)12(15)3)14(17)6-5-7-16(18)19/h8-9H,4-7,10H2,1-3H3,(H,18,19)
InChIKeyIFJZGLHAWRZVKF-UHFFFAOYSA-N
XLogP3.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethyl-4-propoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266393
ethyl 2-(2,3-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552544
cyclopropyl-(2,3-dimethyl-4-propoxyphenyl)methanone
CID 82266397
2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid
CID 53318156
ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine
CID 143136874
3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid
CID 168958478
5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264480
4-(2,3-dimethyl-4-sulfamoylphenoxy)butanoic acid
CID 43342347
4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262879
4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14695014
6-(5-chloro-2-propoxyanilino)-6-oxohexanoic acid
CID 60934091
1-(2,3,4-tripropoxyphenyl)ethanone
CID 93191480

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid (CID 82266372) is 5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid is CCCOc1ccc(C(=O)CCCC(=O)O)c(C)c1C.
What is the InChIKey of 5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid?
The InChIKey is IFJZGLHAWRZVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-10-20-15-9-8-13(11(2)12(15)3)14(17)6-5-7-16(18)19/h8-9H,4-7,10H2,1-3H3,(H,18,19).
What are the key properties of 5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid?
5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethyl-4-propoxyphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 82266372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).