2,6-dimethyloct-2-enedial

C10H16O2 — CID 73186695

IUPAC2,6-dimethyloct-2-enedial
SMILESCC(C=O)=CCCC(C)CC=O
InChIInChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5,7-9H,3-4,6H2,1-2H3
InChIKeyPRTZFRDMCSQWSF-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.14
Rot. Bonds6

About 2,6-dimethyloct-2-enedial

2,6-dimethyloct-2-enedial (PubChem CID 73186695) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2,6-dimethyloct-2-enedial.

Molecular Properties

Compound Name2,6-dimethyloct-2-enedial
PubChem CID73186695
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2,6-dimethyloct-2-enedial
SMILESCC(C=O)=CCCC(C)CC=O
InChIInChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5,7-9H,3-4,6H2,1-2H3
InChIKeyPRTZFRDMCSQWSF-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyloct-2-enedial?
The IUPAC name of 2,6-dimethyloct-2-enedial (CID 73186695) is 2,6-dimethyloct-2-enedial.
What is the SMILES notation for 2,6-dimethyloct-2-enedial?
The canonical SMILES for 2,6-dimethyloct-2-enedial is CC(C=O)=CCCC(C)CC=O.
What is the InChIKey of 2,6-dimethyloct-2-enedial?
The InChIKey is PRTZFRDMCSQWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5,7-9H,3-4,6H2,1-2H3.
What are the key properties of 2,6-dimethyloct-2-enedial?
2,6-dimethyloct-2-enedial has a molecular weight of 168.24 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyloct-2-enedial is sourced from PubChem (CID 73186695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).