5-hepta-3,5-dienoxy-2-methylheptan-3-one

C15H26O2 — CID 58652519

IUPAC5-hepta-3,5-dienoxy-2-methylheptan-3-one
SMILESCC=CC=CCCOC(CC)CC(=O)C(C)C
InChIInChI=1S/C15H26O2/c1-5-7-8-9-10-11-17-14(6-2)12-15(16)13(3)4/h5,7-9,13-14H,6,10-12H2,1-4H3
InChIKeyJJSGKBWFOKWMKY-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.92
Rot. Bonds9

About 5-hepta-3,5-dienoxy-2-methylheptan-3-one

5-hepta-3,5-dienoxy-2-methylheptan-3-one (PubChem CID 58652519) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 5-hepta-3,5-dienoxy-2-methylheptan-3-one.

Molecular Properties

Compound Name5-hepta-3,5-dienoxy-2-methylheptan-3-one
PubChem CID58652519
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name5-hepta-3,5-dienoxy-2-methylheptan-3-one
SMILESCC=CC=CCCOC(CC)CC(=O)C(C)C
InChIInChI=1S/C15H26O2/c1-5-7-8-9-10-11-17-14(6-2)12-15(16)13(3)4/h5,7-9,13-14H,6,10-12H2,1-4H3
InChIKeyJJSGKBWFOKWMKY-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hepta-3,5-dienoxy-2-methylheptan-3-one?
The IUPAC name of 5-hepta-3,5-dienoxy-2-methylheptan-3-one (CID 58652519) is 5-hepta-3,5-dienoxy-2-methylheptan-3-one.
What is the SMILES notation for 5-hepta-3,5-dienoxy-2-methylheptan-3-one?
The canonical SMILES for 5-hepta-3,5-dienoxy-2-methylheptan-3-one is CC=CC=CCCOC(CC)CC(=O)C(C)C.
What is the InChIKey of 5-hepta-3,5-dienoxy-2-methylheptan-3-one?
The InChIKey is JJSGKBWFOKWMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-7-8-9-10-11-17-14(6-2)12-15(16)13(3)4/h5,7-9,13-14H,6,10-12H2,1-4H3.
What are the key properties of 5-hepta-3,5-dienoxy-2-methylheptan-3-one?
5-hepta-3,5-dienoxy-2-methylheptan-3-one has a molecular weight of 238.37 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hepta-3,5-dienoxy-2-methylheptan-3-one is sourced from PubChem (CID 58652519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).