2,4,4,7-tetramethyloct-6-enal

C12H22O — CID 88919833

IUPAC2,4,4,7-tetramethyloct-6-enal
SMILESCC(C)=CCC(C)(C)CC(C)C=O
InChIInChI=1S/C12H22O/c1-10(2)6-7-12(4,5)8-11(3)9-13/h6,9,11H,7-8H2,1-5H3
InChIKeyYDXXYAMYVPVACL-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.59
Rot. Bonds5

About 2,4,4,7-tetramethyloct-6-enal

2,4,4,7-tetramethyloct-6-enal (PubChem CID 88919833) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2,4,4,7-tetramethyloct-6-enal.

Molecular Properties

Compound Name2,4,4,7-tetramethyloct-6-enal
PubChem CID88919833
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2,4,4,7-tetramethyloct-6-enal
SMILESCC(C)=CCC(C)(C)CC(C)C=O
InChIInChI=1S/C12H22O/c1-10(2)6-7-12(4,5)8-11(3)9-13/h6,9,11H,7-8H2,1-5H3
InChIKeyYDXXYAMYVPVACL-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,4,4,7-tetramethyloct-6-enal?
The IUPAC name of 2,4,4,7-tetramethyloct-6-enal (CID 88919833) is 2,4,4,7-tetramethyloct-6-enal.
What is the SMILES notation for 2,4,4,7-tetramethyloct-6-enal?
The canonical SMILES for 2,4,4,7-tetramethyloct-6-enal is CC(C)=CCC(C)(C)CC(C)C=O.
What is the InChIKey of 2,4,4,7-tetramethyloct-6-enal?
The InChIKey is YDXXYAMYVPVACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-10(2)6-7-12(4,5)8-11(3)9-13/h6,9,11H,7-8H2,1-5H3.
What are the key properties of 2,4,4,7-tetramethyloct-6-enal?
2,4,4,7-tetramethyloct-6-enal has a molecular weight of 182.31 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,7-tetramethyloct-6-enal is sourced from PubChem (CID 88919833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).