3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione

C13H18O3 — CID 88583006

IUPAC3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione
SMILESCC/C(C)=C/CCC=CC1CC(=O)OC1=O
InChIInChI=1S/C13H18O3/c1-3-10(2)7-5-4-6-8-11-9-12(14)16-13(11)15/h6-8,11H,3-5,9H2,1-2H3/b8-6?,10-7+
InChIKeyANQKSGOCUPKUIQ-UROOIGCASA-N
MW222.28 g/mol
LogP2.77
Rot. Bonds5

About 3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione

3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione (PubChem CID 88583006) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione
PubChem CID88583006
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione
SMILESCC/C(C)=C/CCC=CC1CC(=O)OC1=O
InChIInChI=1S/C13H18O3/c1-3-10(2)7-5-4-6-8-11-9-12(14)16-13(11)15/h6-8,11H,3-5,9H2,1-2H3/b8-6?,10-7+
InChIKeyANQKSGOCUPKUIQ-UROOIGCASA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione?
The IUPAC name of 3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione (CID 88583006) is 3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione is CC/C(C)=C/CCC=CC1CC(=O)OC1=O.
What is the InChIKey of 3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione?
The InChIKey is ANQKSGOCUPKUIQ-UROOIGCASA-N. The full InChI is InChI=1S/C13H18O3/c1-3-10(2)7-5-4-6-8-11-9-12(14)16-13(11)15/h6-8,11H,3-5,9H2,1-2H3/b8-6?,10-7+.
What are the key properties of 3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione?
3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione has a molecular weight of 222.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-6-methylocta-1,5-dienyl]oxolane-2,5-dione is sourced from PubChem (CID 88583006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).