[3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate

C13H16O6 — CID 101413063

IUPAC[3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate
SMILESCOC(=O)OCC1=C(COC(=O)OC)C2C=CC1C2
InChIInChI=1S/C13H16O6/c1-16-12(14)18-6-10-8-3-4-9(5-8)11(10)7-19-13(15)17-2/h3-4,8-9H,5-7H2,1-2H3
InChIKeyKYJFSZCHDGLZHC-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.05
Rot. Bonds4

About [3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate

[3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate (PubChem CID 101413063) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is [3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate.

Molecular Properties

Compound Name[3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate
PubChem CID101413063
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name[3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate
SMILESCOC(=O)OCC1=C(COC(=O)OC)C2C=CC1C2
InChIInChI=1S/C13H16O6/c1-16-12(14)18-6-10-8-3-4-9(5-8)11(10)7-19-13(15)17-2/h3-4,8-9H,5-7H2,1-2H3
InChIKeyKYJFSZCHDGLZHC-UHFFFAOYSA-N
XLogP2.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Methylvinyl)cyclohex-1-ene-1-methyl formate
CID 122512
[3-(Acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate
CID 14942843
Methyl (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) carbonate
CID 11106628
Methyl (4-prop-1-en-2-ylcyclohexen-1-yl)methyl carbonate
CID 13763991
Cyclohexene, 4-isopropenyl-1-methoxymethoxymethyl-
CID 542456
[(3R)-3,7-dimethyloct-6-enyl] prop-2-enyl carbonate
CID 14917716
(3-Methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl propanoate
CID 22754170
(3-Ethyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate
CID 22754183
(3-Methyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)methyl acetate
CID 22754190
[3-(Propanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl propanoate
CID 22754197
[3-(Butanoyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl butanoate
CID 22754209
1-(Diethoxymethyl)-4-prop-1-en-2-ylcyclohexene
CID 70404962

Frequently Asked Questions

What is the IUPAC name of [3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate?
The IUPAC name of [3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate (CID 101413063) is [3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate.
What is the SMILES notation for [3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate?
The canonical SMILES for [3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate is COC(=O)OCC1=C(COC(=O)OC)C2C=CC1C2.
What is the InChIKey of [3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate?
The InChIKey is KYJFSZCHDGLZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-16-12(14)18-6-10-8-3-4-9(5-8)11(10)7-19-13(15)17-2/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of [3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate?
[3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate has a molecular weight of 268.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxycarbonyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl methyl carbonate is sourced from PubChem (CID 101413063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).