2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde

C12H20O2 — CID 6436989

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde
SMILESCC(C)=CCC/C(C)=C/COCC=O
InChIInChI=1S/C12H20O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7-8H,4,6,9-10H2,1-3H3/b12-7+
InChIKeyLAUVMIDRJMQUQL-KPKJPENVSA-N
MW196.29 g/mol
LogP2.89
Rot. Bonds7

About 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde

2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde (PubChem CID 6436989) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde
PubChem CID6436989
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde
SMILESCC(C)=CCC/C(C)=C/COCC=O
InChIInChI=1S/C12H20O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7-8H,4,6,9-10H2,1-3H3/b12-7+
InChIKeyLAUVMIDRJMQUQL-KPKJPENVSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde (CID 6436989) is 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde is CC(C)=CCC/C(C)=C/COCC=O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde?
The InChIKey is LAUVMIDRJMQUQL-KPKJPENVSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,7-8H,4,6,9-10H2,1-3H3/b12-7+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde?
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde has a molecular weight of 196.29 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetaldehyde is sourced from PubChem (CID 6436989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).