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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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).