2-(4-formylphenoxy)-3,3-dimethylbutanoic acid

C13H16O4 — CID 87176317

IUPAC2-(4-formylphenoxy)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Oc1ccc(C=O)cc1)C(=O)O
InChIInChI=1S/C13H16O4/c1-13(2,3)11(12(15)16)17-10-6-4-9(8-14)5-7-10/h4-8,11H,1-3H3,(H,15,16)
InChIKeyNYCASPSYLPPOJW-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.38
Rot. Bonds4

About 2-(4-formylphenoxy)-3,3-dimethylbutanoic acid

2-(4-formylphenoxy)-3,3-dimethylbutanoic acid (PubChem CID 87176317) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(4-formylphenoxy)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(4-formylphenoxy)-3,3-dimethylbutanoic acid
PubChem CID87176317
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(4-formylphenoxy)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Oc1ccc(C=O)cc1)C(=O)O
InChIInChI=1S/C13H16O4/c1-13(2,3)11(12(15)16)17-10-6-4-9(8-14)5-7-10/h4-8,11H,1-3H3,(H,15,16)
InChIKeyNYCASPSYLPPOJW-UHFFFAOYSA-N
XLogP2.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.38
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-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid
CID 87980759
2-(4-formylphenoxy)-3-methoxypropanoic acid
CID 103224047
N-tert-butyl-2-(4-formylphenoxy)propanamide
CID 43086480
2-(2,5-dihydroxypyrrol-1-yl)-2-(4-formylphenoxy)acetic acid
CID 91047282
4-(difluoromethoxy)benzaldehyde
CID 2736986
N-[(1R)-2,2,2-trichloro-1-(4-formylphenoxy)ethyl]acetamide
CID 34317073
2-(4-formylphenoxy)propyl N-tert-butylcarbamate
CID 140519013
4-formylbenzoic acid;methoxymethane
CID 145138975
4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
CID 20553533
4-[1-(4-formylphenoxy)butoxy]benzaldehyde
CID 87311039
2-(4-formylphenyl)sulfanylpropanoic acid
CID 112704101
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459

Frequently Asked Questions

What is the IUPAC name of 2-(4-formylphenoxy)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(4-formylphenoxy)-3,3-dimethylbutanoic acid (CID 87176317) is 2-(4-formylphenoxy)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(4-formylphenoxy)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(4-formylphenoxy)-3,3-dimethylbutanoic acid is CC(C)(C)C(Oc1ccc(C=O)cc1)C(=O)O.
What is the InChIKey of 2-(4-formylphenoxy)-3,3-dimethylbutanoic acid?
The InChIKey is NYCASPSYLPPOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2,3)11(12(15)16)17-10-6-4-9(8-14)5-7-10/h4-8,11H,1-3H3,(H,15,16).
What are the key properties of 2-(4-formylphenoxy)-3,3-dimethylbutanoic acid?
2-(4-formylphenoxy)-3,3-dimethylbutanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylphenoxy)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87176317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).