2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane

C15H24O — CID 6429137

IUPAC2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane
SMILESC=CC(=C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C15H24O/c1-6-12(2)8-7-9-13(3)10-11-14-15(4,5)16-14/h6,9,14H,1-2,7-8,10-11H2,3-5H3/b13-9+
InChIKeyVLCSIBCFYWQTOS-UKTHLTGXSA-N
MW220.36 g/mol
LogP4.41
Rot. Bonds7

About 2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane

2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane (PubChem CID 6429137) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane
PubChem CID6429137
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane
SMILESC=CC(=C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C15H24O/c1-6-12(2)8-7-9-13(3)10-11-14-15(4,5)16-14/h6,9,14H,1-2,7-8,10-11H2,3-5H3/b13-9+
InChIKeyVLCSIBCFYWQTOS-UKTHLTGXSA-N
XLogP4.41
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane (CID 6429137) is 2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane is C=CC(=C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane?
The InChIKey is VLCSIBCFYWQTOS-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H24O/c1-6-12(2)8-7-9-13(3)10-11-14-15(4,5)16-14/h6,9,14H,1-2,7-8,10-11H2,3-5H3/b13-9+.
What are the key properties of 2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane?
2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane has a molecular weight of 220.36 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane is sourced from PubChem (CID 6429137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).