2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid

C14H17ClO4 — CID 87406273

IUPAC2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid
SMILESCC(C)CC(C)(Oc1ccc(C=O)cc1Cl)C(=O)O
InChIInChI=1S/C14H17ClO4/c1-9(2)7-14(3,13(17)18)19-12-5-4-10(8-16)6-11(12)15/h4-6,8-9H,7H2,1-3H3,(H,17,18)
InChIKeyDKILTFWRYGAQTK-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.42
Rot. Bonds6

About 2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid

2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid (PubChem CID 87406273) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid
PubChem CID87406273
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid
SMILESCC(C)CC(C)(Oc1ccc(C=O)cc1Cl)C(=O)O
InChIInChI=1S/C14H17ClO4/c1-9(2)7-14(3,13(17)18)19-12-5-4-10(8-16)6-11(12)15/h4-6,8-9H,7H2,1-3H3,(H,17,18)
InChIKeyDKILTFWRYGAQTK-UHFFFAOYSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenoxy)-2,4-dimethylpentanoic acid
CID 114994799
2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid
CID 114993360
3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde
CID 62033107
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
3-chloro-4-(2-oxobutoxy)benzaldehyde
CID 62039792
3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde
CID 169132785
4-(2-chloro-4-formylphenoxy)-N-methylbutanamide
CID 63890999
tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate
CID 134562434
4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde
CID 81151884
3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde
CID 62032561
3-chloro-4-(2-oxopentoxy)benzaldehyde
CID 62044503
3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde
CID 129155644

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid?
The IUPAC name of 2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid (CID 87406273) is 2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid?
The canonical SMILES for 2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid is CC(C)CC(C)(Oc1ccc(C=O)cc1Cl)C(=O)O.
What is the InChIKey of 2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid?
The InChIKey is DKILTFWRYGAQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-9(2)7-14(3,13(17)18)19-12-5-4-10(8-16)6-11(12)15/h4-6,8-9H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid?
2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid is sourced from PubChem (CID 87406273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).