3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione

C15H22O3 — CID 118687381

IUPAC3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione
SMILESCC(C)=CCC/C(C)=C/C(C)C1CC(=O)OC1=O
InChIInChI=1S/C15H22O3/c1-10(2)6-5-7-11(3)8-12(4)13-9-14(16)18-15(13)17/h6,8,12-13H,5,7,9H2,1-4H3/b11-8+
InChIKeyWRZXNVQLUNJVQP-DHZHZOJOSA-N
MW250.34 g/mol
LogP3.40
Rot. Bonds5

About 3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione

3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione (PubChem CID 118687381) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione
PubChem CID118687381
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione
SMILESCC(C)=CCC/C(C)=C/C(C)C1CC(=O)OC1=O
InChIInChI=1S/C15H22O3/c1-10(2)6-5-7-11(3)8-12(4)13-9-14(16)18-15(13)17/h6,8,12-13H,5,7,9H2,1-4H3/b11-8+
InChIKeyWRZXNVQLUNJVQP-DHZHZOJOSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione?
The IUPAC name of 3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione (CID 118687381) is 3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione?
The canonical SMILES for 3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione is CC(C)=CCC/C(C)=C/C(C)C1CC(=O)OC1=O.
What is the InChIKey of 3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione?
The InChIKey is WRZXNVQLUNJVQP-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(2)6-5-7-11(3)8-12(4)13-9-14(16)18-15(13)17/h6,8,12-13H,5,7,9H2,1-4H3/b11-8+.
What are the key properties of 3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione?
3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione has a molecular weight of 250.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione is sourced from PubChem (CID 118687381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).