[(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate

C15H20O4 — CID 102409090

IUPAC[(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate
SMILESCC(=O)OCC1=C/C/C=C(/C)C/C=C\1COC(C)=O
InChIInChI=1S/C15H20O4/c1-11-5-4-6-14(9-18-12(2)16)15(8-7-11)10-19-13(3)17/h5-6,8H,4,7,9-10H2,1-3H3/b11-5-,14-6-,15-8-
InChIKeyJPHDWGMDIOVTJW-FLDGLWQHSA-N
MW264.32 g/mol
LogP2.71
Rot. Bonds4

About [(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate

[(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate (PubChem CID 102409090) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate
PubChem CID102409090
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate
SMILESCC(=O)OCC1=C/C/C=C(/C)C/C=C\1COC(C)=O
InChIInChI=1S/C15H20O4/c1-11-5-4-6-14(9-18-12(2)16)15(8-7-11)10-19-13(3)17/h5-6,8H,4,7,9-10H2,1-3H3/b11-5-,14-6-,15-8-
InChIKeyJPHDWGMDIOVTJW-FLDGLWQHSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate?
The IUPAC name of [(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate (CID 102409090) is [(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate.
What is the SMILES notation for [(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate?
The canonical SMILES for [(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate is CC(=O)OCC1=C/C/C=C(/C)C/C=C\1COC(C)=O.
What is the InChIKey of [(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate?
The InChIKey is JPHDWGMDIOVTJW-FLDGLWQHSA-N. The full InChI is InChI=1S/C15H20O4/c1-11-5-4-6-14(9-18-12(2)16)15(8-7-11)10-19-13(3)17/h5-6,8H,4,7,9-10H2,1-3H3/b11-5-,14-6-,15-8-.
What are the key properties of [(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate?
[(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate has a molecular weight of 264.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,4Z,7E)-8-(acetyloxymethyl)-5-methylcycloocta-1,4,7-trien-1-yl]methyl acetate is sourced from PubChem (CID 102409090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).