[1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate

C13H18O5 — CID 126715910

IUPAC[1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate
SMILESCOC1=CCC=CC1(COC(C)=O)COC(C)=O
InChIInChI=1S/C13H18O5/c1-10(14)17-8-13(9-18-11(2)15)7-5-4-6-12(13)16-3/h5-7H,4,8-9H2,1-3H3
InChIKeyNQDJTSRMANEFQA-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.59
Rot. Bonds5

About [1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate

[1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate (PubChem CID 126715910) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate
PubChem CID126715910
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate
SMILESCOC1=CCC=CC1(COC(C)=O)COC(C)=O
InChIInChI=1S/C13H18O5/c1-10(14)17-8-13(9-18-11(2)15)7-5-4-6-12(13)16-3/h5-7H,4,8-9H2,1-3H3
InChIKeyNQDJTSRMANEFQA-UHFFFAOYSA-N
XLogP1.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate?
The IUPAC name of [1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate (CID 126715910) is [1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate.
What is the SMILES notation for [1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate?
The canonical SMILES for [1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate is COC1=CCC=CC1(COC(C)=O)COC(C)=O.
What is the InChIKey of [1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate?
The InChIKey is NQDJTSRMANEFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-10(14)17-8-13(9-18-11(2)15)7-5-4-6-12(13)16-3/h5-7H,4,8-9H2,1-3H3.
What are the key properties of [1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate?
[1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate has a molecular weight of 254.28 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(acetyloxymethyl)-2-methoxycyclohexa-2,5-dien-1-yl]methyl acetate is sourced from PubChem (CID 126715910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).