5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid

C16H22O4 — CID 82264546

IUPAC5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid
SMILESCc1cc(OCC(C)C)ccc1C(=O)CCCC(=O)O
InChIInChI=1S/C16H22O4/c1-11(2)10-20-13-7-8-14(12(3)9-13)15(17)5-4-6-16(18)19/h7-9,11H,4-6,10H2,1-3H3,(H,18,19)
InChIKeyORLQVAVZANZNCX-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.47
Rot. Bonds8

About 5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid

5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid (PubChem CID 82264546) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid
PubChem CID82264546
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid
SMILESCc1cc(OCC(C)C)ccc1C(=O)CCCC(=O)O
InChIInChI=1S/C16H22O4/c1-11(2)10-20-13-7-8-14(12(3)9-13)15(17)5-4-6-16(18)19/h7-9,11H,4-6,10H2,1-3H3,(H,18,19)
InChIKeyORLQVAVZANZNCX-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264480
1-[2-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 20716286
5-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-5-oxopentanoic acid
CID 82551889
5-(4-hydroxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264606
4-[4-(2-methylpropoxy)phenyl]butanoic acid
CID 82050407
3-[2-methyl-4-(2-methylpropoxy)phenyl]butanoic acid
CID 83958510
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
[2-hydroxy-4-(2-methylpropoxy)phenyl]-[4-(2-methylpropoxy)phenyl]methanone
CID 141021495
4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid
CID 82051081
1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254
4-(2-methylpropoxy)-2-propan-2-ylbenzoic acid
CID 155925871
3-[2-ethyl-4-(2-methylpropoxy)phenyl]propanoic acid
CID 82551979

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid (CID 82264546) is 5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid is Cc1cc(OCC(C)C)ccc1C(=O)CCCC(=O)O.
What is the InChIKey of 5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid?
The InChIKey is ORLQVAVZANZNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-11(2)10-20-13-7-8-14(12(3)9-13)15(17)5-4-6-16(18)19/h7-9,11H,4-6,10H2,1-3H3,(H,18,19).
What are the key properties of 5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid?
5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-4-(2-methylpropoxy)phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 82264546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).