1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate

C8H12O6 — CID 10822039

IUPAC1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate
SMILESC=CC(COC(=O)OC)OC(=O)OC
InChIInChI=1S/C8H12O6/c1-4-6(14-8(10)12-3)5-13-7(9)11-2/h4,6H,1,5H2,2-3H3
InChIKeyWUTICTPZLCIPNW-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.11
Rot. Bonds4

About 1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate

1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate (PubChem CID 10822039) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate.

Molecular Properties

Compound Name1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate
PubChem CID10822039
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate
SMILESC=CC(COC(=O)OC)OC(=O)OC
InChIInChI=1S/C8H12O6/c1-4-6(14-8(10)12-3)5-13-7(9)11-2/h4,6H,1,5H2,2-3H3
InChIKeyWUTICTPZLCIPNW-UHFFFAOYSA-N
XLogP1.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxycarbonyloxybut-3-en-2-yl methyl carbonate?
The IUPAC name of 1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate (CID 10822039) is 1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate.
What is the SMILES notation for 1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate?
The canonical SMILES for 1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate is C=CC(COC(=O)OC)OC(=O)OC.
What is the InChIKey of 1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate?
The InChIKey is WUTICTPZLCIPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-4-6(14-8(10)12-3)5-13-7(9)11-2/h4,6H,1,5H2,2-3H3.
What are the key properties of 1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate?
1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate has a molecular weight of 204.18 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyloxybut-3-en-2-yl methyl carbonate is sourced from PubChem (CID 10822039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).