6-(2,5-dimethylphenoxy)-2-oxohexanoic acid

C14H18O4 — CID 57182380

IUPAC6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
SMILESCc1ccc(C)c(OCCCCC(=O)C(=O)O)c1
InChIInChI=1S/C14H18O4/c1-10-6-7-11(2)13(9-10)18-8-4-3-5-12(15)14(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyPLDUAFHQNXCICG-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.51
Rot. Bonds7

About 6-(2,5-dimethylphenoxy)-2-oxohexanoic acid

6-(2,5-dimethylphenoxy)-2-oxohexanoic acid (PubChem CID 57182380) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 6-(2,5-dimethylphenoxy)-2-oxohexanoic acid.

Molecular Properties

Compound Name6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
PubChem CID57182380
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
SMILESCc1ccc(C)c(OCCCCC(=O)C(=O)O)c1
InChIInChI=1S/C14H18O4/c1-10-6-7-11(2)13(9-10)18-8-4-3-5-12(15)14(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyPLDUAFHQNXCICG-UHFFFAOYSA-N
XLogP2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
2-[5-(2,5-dimethylphenoxy)pentanoyl-methylamino]acetic acid
CID 119172218
5-(2,5-dimethylphenoxy)-N-[2-(methylamino)ethyl]pentanamide
CID 119500786
1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea
CID 47897550
(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
CID 119359679
1,4-dimethyl-2-pentoxybenzene
CID 59184214
3-(2,5-dimethylphenoxy)-N,N-dimethylpropanamide
CID 60637180
(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
CID 92849810
3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid
CID 119207373
N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid
CID 2935414
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylphenoxy)-2-oxohexanoic acid?
The IUPAC name of 6-(2,5-dimethylphenoxy)-2-oxohexanoic acid (CID 57182380) is 6-(2,5-dimethylphenoxy)-2-oxohexanoic acid.
What is the SMILES notation for 6-(2,5-dimethylphenoxy)-2-oxohexanoic acid?
The canonical SMILES for 6-(2,5-dimethylphenoxy)-2-oxohexanoic acid is Cc1ccc(C)c(OCCCCC(=O)C(=O)O)c1.
What is the InChIKey of 6-(2,5-dimethylphenoxy)-2-oxohexanoic acid?
The InChIKey is PLDUAFHQNXCICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10-6-7-11(2)13(9-10)18-8-4-3-5-12(15)14(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 6-(2,5-dimethylphenoxy)-2-oxohexanoic acid?
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenoxy)-2-oxohexanoic acid is sourced from PubChem (CID 57182380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).