3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial

C17H28O2 — CID 59294735

IUPAC3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial
SMILESCC(C)=CCC/C(C)=C/CCC(CC=O)CCC=O
InChIInChI=1S/C17H28O2/c1-15(2)7-4-8-16(3)9-5-10-17(12-14-19)11-6-13-18/h7,9,13-14,17H,4-6,8,10-12H2,1-3H3/b16-9+
InChIKeyGXUXVLNCPUIABT-CXUHLZMHSA-N
MW264.41 g/mol
LogP4.64
Rot. Bonds11

About 3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial

3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial (PubChem CID 59294735) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial.

Molecular Properties

Compound Name3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial
PubChem CID59294735
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial
SMILESCC(C)=CCC/C(C)=C/CCC(CC=O)CCC=O
InChIInChI=1S/C17H28O2/c1-15(2)7-4-8-16(3)9-5-10-17(12-14-19)11-6-13-18/h7,9,13-14,17H,4-6,8,10-12H2,1-3H3/b16-9+
InChIKeyGXUXVLNCPUIABT-CXUHLZMHSA-N
XLogP4.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial?
The IUPAC name of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial (CID 59294735) is 3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial.
What is the SMILES notation for 3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial?
The canonical SMILES for 3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial is CC(C)=CCC/C(C)=C/CCC(CC=O)CCC=O.
What is the InChIKey of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial?
The InChIKey is GXUXVLNCPUIABT-CXUHLZMHSA-N. The full InChI is InChI=1S/C17H28O2/c1-15(2)7-4-8-16(3)9-5-10-17(12-14-19)11-6-13-18/h7,9,13-14,17H,4-6,8,10-12H2,1-3H3/b16-9+.
What are the key properties of 3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial?
3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial has a molecular weight of 264.41 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-4,8-dimethylnona-3,7-dienyl]hexanedial is sourced from PubChem (CID 59294735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).