[2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate

C13H18O4 — CID 134835207

IUPAC[2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)CC(C)=CC1
InChIInChI=1S/C13H18O4/c1-9-4-5-12(7-16-10(2)14)13(6-9)8-17-11(3)15/h4H,5-8H2,1-3H3
InChIKeyYKVSZKXLEMIPPS-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.15
Rot. Bonds4

About [2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate

[2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate (PubChem CID 134835207) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate
PubChem CID134835207
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)CC(C)=CC1
InChIInChI=1S/C13H18O4/c1-9-4-5-12(7-16-10(2)14)13(6-9)8-17-11(3)15/h4H,5-8H2,1-3H3
InChIKeyYKVSZKXLEMIPPS-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate
CID 10093584
[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]methyl acetate
CID 141047905
[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
CID 73449970
[6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate
CID 121263905
ethyl acetate;oxoplatinum
CID 158371854
1-(4-methylcyclohex-3-en-1-ylidene)propan-2-one
CID 71429694
(3,4-dimethylthiophen-2-yl)methyl acetate
CID 101466791
benzyl acetate
CID 8785
(4-chloro-2-methylphenyl)methyl acetate
CID 91715961
(3,4-difluoro-2-methylphenyl)methyl acetate
CID 130139606
2H-pyran-4-ylmethyl acetate
CID 67294170
ethane;(2-methylphenyl)methyl acetate
CID 143177732

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate (CID 134835207) is [2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate is CC(=O)OCC1=C(COC(C)=O)CC(C)=CC1.
What is the InChIKey of [2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate?
The InChIKey is YKVSZKXLEMIPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9-4-5-12(7-16-10(2)14)13(6-9)8-17-11(3)15/h4H,5-8H2,1-3H3.
What are the key properties of [2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate?
[2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate has a molecular weight of 238.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-methylcyclohexa-1,4-dien-1-yl]methyl acetate is sourced from PubChem (CID 134835207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).