3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione

C15H24O2 — CID 13111911

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione
SMILESCC(=O)C(C/C=C(\C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C15H24O2/c1-11(2)7-6-8-12(3)9-10-15(13(4)16)14(5)17/h7,9,15H,6,8,10H2,1-5H3/b12-9+
InChIKeyQVKWBYLSCCTPEM-FMIVXFBMSA-N
MW236.35 g/mol
LogP3.86
Rot. Bonds7

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione

3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione (PubChem CID 13111911) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione
PubChem CID13111911
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione
SMILESCC(=O)C(C/C=C(\C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C15H24O2/c1-11(2)7-6-8-12(3)9-10-15(13(4)16)14(5)17/h7,9,15H,6,8,10H2,1-5H3/b12-9+
InChIKeyQVKWBYLSCCTPEM-FMIVXFBMSA-N
XLogP3.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione (CID 13111911) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione is CC(=O)C(C/C=C(\C)CCC=C(C)C)C(C)=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione?
The InChIKey is QVKWBYLSCCTPEM-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(2)7-6-8-12(3)9-10-15(13(4)16)14(5)17/h7,9,15H,6,8,10H2,1-5H3/b12-9+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione has a molecular weight of 236.35 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]pentane-2,4-dione is sourced from PubChem (CID 13111911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).