1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one

C18H32O2 — CID 59419980

IUPAC1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one
SMILESC=CCCCCCCCC(=O)CCC1OCC(C)C1C
InChIInChI=1S/C18H32O2/c1-4-5-6-7-8-9-10-11-17(19)12-13-18-16(3)15(2)14-20-18/h4,15-16,18H,1,5-14H2,2-3H3
InChIKeyCACRVTNBWOFDLA-UHFFFAOYSA-N
MW280.45 g/mol
LogP4.92
Rot. Bonds11

About 1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one

1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one (PubChem CID 59419980) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one.

Molecular Properties

Compound Name1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one
PubChem CID59419980
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one
SMILESC=CCCCCCCCC(=O)CCC1OCC(C)C1C
InChIInChI=1S/C18H32O2/c1-4-5-6-7-8-9-10-11-17(19)12-13-18-16(3)15(2)14-20-18/h4,15-16,18H,1,5-14H2,2-3H3
InChIKeyCACRVTNBWOFDLA-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one?
The IUPAC name of 1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one (CID 59419980) is 1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one.
What is the SMILES notation for 1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one?
The canonical SMILES for 1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one is C=CCCCCCCCC(=O)CCC1OCC(C)C1C.
What is the InChIKey of 1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one?
The InChIKey is CACRVTNBWOFDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-4-5-6-7-8-9-10-11-17(19)12-13-18-16(3)15(2)14-20-18/h4,15-16,18H,1,5-14H2,2-3H3.
What are the key properties of 1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one?
1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one has a molecular weight of 280.45 g/mol, XLogP of 4.92, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyloxolan-2-yl)dodec-11-en-3-one is sourced from PubChem (CID 59419980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).