[4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate

C23H28O4 — CID 58083007

IUPAC[4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CCOc1cc(C)c(-c2cccc(C=O)c2C)c(C)c1
InChIInChI=1S/C23H28O4/c1-15-12-20(26-11-10-23(5,6)27-18(4)25)13-16(2)22(15)21-9-7-8-19(14-24)17(21)3/h7-9,12-14H,10-11H2,1-6H3
InChIKeyBZWRFJRMWXMFDG-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.20
Rot. Bonds7

About [4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate

[4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate (PubChem CID 58083007) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is [4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate.

Molecular Properties

Compound Name[4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate
PubChem CID58083007
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name[4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CCOc1cc(C)c(-c2cccc(C=O)c2C)c(C)c1
InChIInChI=1S/C23H28O4/c1-15-12-20(26-11-10-23(5,6)27-18(4)25)13-16(2)22(15)21-9-7-8-19(14-24)17(21)3/h7-9,12-14H,10-11H2,1-6H3
InChIKeyBZWRFJRMWXMFDG-UHFFFAOYSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate?
The IUPAC name of [4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate (CID 58083007) is [4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate.
What is the SMILES notation for [4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate?
The canonical SMILES for [4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate is CC(=O)OC(C)(C)CCOc1cc(C)c(-c2cccc(C=O)c2C)c(C)c1.
What is the InChIKey of [4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate?
The InChIKey is BZWRFJRMWXMFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-15-12-20(26-11-10-23(5,6)27-18(4)25)13-16(2)22(15)21-9-7-8-19(14-24)17(21)3/h7-9,12-14H,10-11H2,1-6H3.
What are the key properties of [4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate?
[4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate has a molecular weight of 368.47 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]-2-methylbutan-2-yl] acetate is sourced from PubChem (CID 58083007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).