[2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate

C18H18O4 — CID 163467665

IUPAC[2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1-c1c(C)cccc1OC(C)=O
InChIInChI=1S/C18H18O4/c1-11-8-9-16(21-13(3)19)15(10-11)18-12(2)6-5-7-17(18)22-14(4)20/h5-10H,1-4H3
InChIKeyPMAFMGUBTMDEEK-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.82
Rot. Bonds3

About [2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate

[2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate (PubChem CID 163467665) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate.

Molecular Properties

Compound Name[2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate
PubChem CID163467665
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1-c1c(C)cccc1OC(C)=O
InChIInChI=1S/C18H18O4/c1-11-8-9-16(21-13(3)19)15(10-11)18-12(2)6-5-7-17(18)22-14(4)20/h5-10H,1-4H3
InChIKeyPMAFMGUBTMDEEK-UHFFFAOYSA-N
XLogP3.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
CID 135069738
(6-methylnaphthalen-1-yl) acetate
CID 14143439
(7-methylnaphthalen-1-yl) acetate
CID 14143437
2-(2-methoxy-6-methylphenyl)-4-methylphenol
CID 165349659
[3-methyl-2-(2-methylphenyl)phenyl] hydrogen carbonate
CID 151328847
[2-[(E)-N-methoxy-C-(2-methylphenoxy)carbonimidoyl]-4-methylphenyl] acetate
CID 87375791
(4-methyl-2-phenylphenyl) carbamate
CID 68986573
(7-methyldibenzofuran-1-yl) acetate
CID 69395963
(4-methyl-2-phenylphenyl) hydrogen carbonate
CID 22141660
[2-[4-carbamoyl-5-(carbamoylamino)-1H-pyrrol-2-yl]-4-methylphenyl] acetate
CID 145464632
[3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
CID 135066864
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate?
The IUPAC name of [2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate (CID 163467665) is [2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate.
What is the SMILES notation for [2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate?
The canonical SMILES for [2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate is CC(=O)Oc1ccc(C)cc1-c1c(C)cccc1OC(C)=O.
What is the InChIKey of [2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate?
The InChIKey is PMAFMGUBTMDEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-11-8-9-16(21-13(3)19)15(10-11)18-12(2)6-5-7-17(18)22-14(4)20/h5-10H,1-4H3.
What are the key properties of [2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate?
[2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate has a molecular weight of 298.34 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate is sourced from PubChem (CID 163467665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).