[4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate

C14H18O4 — CID 16744147

IUPAC[4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(C)c(COC(C)=O)cc1C
InChIInChI=1S/C14H18O4/c1-9-5-14(8-18-12(4)16)10(2)6-13(9)7-17-11(3)15/h5-6H,7-8H2,1-4H3
InChIKeyJYZSGIVRVOEGEP-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.43
Rot. Bonds4

About [4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate

[4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate (PubChem CID 16744147) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate.

Molecular Properties

Compound Name[4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate
PubChem CID16744147
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(C)c(COC(C)=O)cc1C
InChIInChI=1S/C14H18O4/c1-9-5-14(8-18-12(4)16)10(2)6-13(9)7-17-11(3)15/h5-6H,7-8H2,1-4H3
InChIKeyJYZSGIVRVOEGEP-UHFFFAOYSA-N
XLogP2.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate?
The IUPAC name of [4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate (CID 16744147) is [4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate.
What is the SMILES notation for [4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate?
The canonical SMILES for [4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate is CC(=O)OCc1cc(C)c(COC(C)=O)cc1C.
What is the InChIKey of [4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate?
The InChIKey is JYZSGIVRVOEGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-5-14(8-18-12(4)16)10(2)6-13(9)7-17-11(3)15/h5-6H,7-8H2,1-4H3.
What are the key properties of [4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate?
[4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate has a molecular weight of 250.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetyloxymethyl)-2,5-dimethylphenyl]methyl acetate is sourced from PubChem (CID 16744147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).