3,5-dipentoxyhepta-1,6-dien-4-one

C17H30O3 — CID 88770902

IUPAC3,5-dipentoxyhepta-1,6-dien-4-one
SMILESC=CC(OCCCCC)C(=O)C(C=C)OCCCCC
InChIInChI=1S/C17H30O3/c1-5-9-11-13-19-15(7-3)17(18)16(8-4)20-14-12-10-6-2/h7-8,15-16H,3-6,9-14H2,1-2H3
InChIKeyQAPFQUXSCSMHLK-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.08
Rot. Bonds14

About 3,5-dipentoxyhepta-1,6-dien-4-one

3,5-dipentoxyhepta-1,6-dien-4-one (PubChem CID 88770902) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 3,5-dipentoxyhepta-1,6-dien-4-one.

Molecular Properties

Compound Name3,5-dipentoxyhepta-1,6-dien-4-one
PubChem CID88770902
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name3,5-dipentoxyhepta-1,6-dien-4-one
SMILESC=CC(OCCCCC)C(=O)C(C=C)OCCCCC
InChIInChI=1S/C17H30O3/c1-5-9-11-13-19-15(7-3)17(18)16(8-4)20-14-12-10-6-2/h7-8,15-16H,3-6,9-14H2,1-2H3
InChIKeyQAPFQUXSCSMHLK-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,5-dipentoxyhepta-1,6-dien-4-one?
The IUPAC name of 3,5-dipentoxyhepta-1,6-dien-4-one (CID 88770902) is 3,5-dipentoxyhepta-1,6-dien-4-one.
What is the SMILES notation for 3,5-dipentoxyhepta-1,6-dien-4-one?
The canonical SMILES for 3,5-dipentoxyhepta-1,6-dien-4-one is C=CC(OCCCCC)C(=O)C(C=C)OCCCCC.
What is the InChIKey of 3,5-dipentoxyhepta-1,6-dien-4-one?
The InChIKey is QAPFQUXSCSMHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-5-9-11-13-19-15(7-3)17(18)16(8-4)20-14-12-10-6-2/h7-8,15-16H,3-6,9-14H2,1-2H3.
What are the key properties of 3,5-dipentoxyhepta-1,6-dien-4-one?
3,5-dipentoxyhepta-1,6-dien-4-one has a molecular weight of 282.42 g/mol, XLogP of 4.08, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dipentoxyhepta-1,6-dien-4-one is sourced from PubChem (CID 88770902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).