2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid

C16H20O6 — CID 22026145

IUPAC2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid
SMILESCc1c(OC2CCCCO2)cc(C=O)c(OCC(=O)O)c1C
InChIInChI=1S/C16H20O6/c1-10-11(2)16(21-9-14(18)19)12(8-17)7-13(10)22-15-5-3-4-6-20-15/h7-8,15H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyQHTVSZZXMWAUSL-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.48
Rot. Bonds6

About 2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid

2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid (PubChem CID 22026145) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid
PubChem CID22026145
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid
SMILESCc1c(OC2CCCCO2)cc(C=O)c(OCC(=O)O)c1C
InChIInChI=1S/C16H20O6/c1-10-11(2)16(21-9-14(18)19)12(8-17)7-13(10)22-15-5-3-4-6-20-15/h7-8,15H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyQHTVSZZXMWAUSL-UHFFFAOYSA-N
XLogP2.48
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(tert-butylamino)acetyl]-2-(oxan-2-yloxy)benzaldehyde
CID 118480196
6,7-dimethyl-5-(oxan-2-yloxy)-1-benzofuran-2-carboxylic acid
CID 22026149
1-(3,4-dimethylphenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone
CID 53376358
5-bromo-2-(oxan-2-yloxy)benzaldehyde
CID 139442722
1-(4-chlorophenyl)-2-[2-methyl-4-(oxan-2-yloxy)naphthalen-1-yl]oxyethanone
CID 53376359
1-[3,4-bis(oxan-2-yloxy)phenyl]ethanone
CID 121005777
[4-borono-2,5-bis(oxan-2-yloxy)phenyl]boronic acid
CID 25242206
1-[2-bromo-3-[(2R)-oxan-2-yl]oxyphenoxy]propan-2-one
CID 124672649
2-[2-(dimethylamino)ethoxy]-5-(oxan-2-yloxy)benzaldehyde
CID 87737132
1-[3-methyl-4-(oxan-2-yloxy)phenyl]ethanone
CID 58975274
2-[4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2,6-dimethylphenoxy]acetic acid
CID 129466709
5-bromo-2-(oxolan-2-yloxy)benzaldehyde
CID 121221842

Frequently Asked Questions

What is the IUPAC name of 2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid?
The IUPAC name of 2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid (CID 22026145) is 2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid.
What is the SMILES notation for 2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid?
The canonical SMILES for 2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid is Cc1c(OC2CCCCO2)cc(C=O)c(OCC(=O)O)c1C.
What is the InChIKey of 2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid?
The InChIKey is QHTVSZZXMWAUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-10-11(2)16(21-9-14(18)19)12(8-17)7-13(10)22-15-5-3-4-6-20-15/h7-8,15H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid?
2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid has a molecular weight of 308.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-formyl-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]acetic acid is sourced from PubChem (CID 22026145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).