6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate

C12H18O6 — CID 11368911

IUPAC6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate
SMILESC=CC(CCC(C=C)OC(=O)OC)OC(=O)OC
InChIInChI=1S/C12H18O6/c1-5-9(17-11(13)15-3)7-8-10(6-2)18-12(14)16-4/h5-6,9-10H,1-2,7-8H2,3-4H3
InChIKeyLBKPFOUHZWJQHU-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.44
Rot. Bonds7

About 6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate

6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate (PubChem CID 11368911) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate.

Molecular Properties

Compound Name6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate
PubChem CID11368911
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate
SMILESC=CC(CCC(C=C)OC(=O)OC)OC(=O)OC
InChIInChI=1S/C12H18O6/c1-5-9(17-11(13)15-3)7-8-10(6-2)18-12(14)16-4/h5-6,9-10H,1-2,7-8H2,3-4H3
InChIKeyLBKPFOUHZWJQHU-UHFFFAOYSA-N
XLogP2.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.44
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 6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate?
The IUPAC name of 6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate (CID 11368911) is 6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate.
What is the SMILES notation for 6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate?
The canonical SMILES for 6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate is C=CC(CCC(C=C)OC(=O)OC)OC(=O)OC.
What is the InChIKey of 6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate?
The InChIKey is LBKPFOUHZWJQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-5-9(17-11(13)15-3)7-8-10(6-2)18-12(14)16-4/h5-6,9-10H,1-2,7-8H2,3-4H3.
What are the key properties of 6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate?
6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate has a molecular weight of 258.27 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonyloxyocta-1,7-dien-3-yl methyl carbonate is sourced from PubChem (CID 11368911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).