3,5,5-trimethylhex-2-enal

C9H16O — CID 529962

IUPAC3,5,5-trimethylhex-2-enal
SMILESCC(=CC=O)CC(C)(C)C
InChIInChI=1S/C9H16O/c1-8(5-6-10)7-9(2,3)4/h5-6H,7H2,1-4H3
InChIKeyAQHLCHLIIMAFAA-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds2

About 3,5,5-trimethylhex-2-enal

3,5,5-trimethylhex-2-enal (PubChem CID 529962) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3,5,5-trimethylhex-2-enal.

Molecular Properties

Compound Name3,5,5-trimethylhex-2-enal
PubChem CID529962
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3,5,5-trimethylhex-2-enal
SMILESCC(=CC=O)CC(C)(C)C
InChIInChI=1S/C9H16O/c1-8(5-6-10)7-9(2,3)4/h5-6H,7H2,1-4H3
InChIKeyAQHLCHLIIMAFAA-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3,5,5-trimethylhex-2-enal
CID 5352913
(E)-5-hydroxy-3,5-dimethylhex-2-enal
CID 87291683
(Z)-4,6,6-trimethylhept-3-en-2-one
CID 12636167
(E)-2,2,4,6,6-pentamethylhept-3-ene
CID 5365103
(E)-7-hydroxy-3,7-dimethyloct-2-enal
CID 13023839
3,5,5-trimethylhex-2-enamide
CID 88743571
1-dichlorophosphoryl-2,4,4-trimethylpent-1-ene
CID 71390342
(2Z,6E)-3,6-dimethylocta-2,6-dienal
CID 124647728
2,2,4,6,6,8,8-heptamethylnon-4-ene
CID 57218431
(2E)-3-methylhexa-2,5-dienal
CID 88529058
2,4,6,6-tetramethylhept-3-ene
CID 76726617
6,8,8-trimethylnona-2,5-dien-4-one
CID 3024518

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethylhex-2-enal?
The IUPAC name of 3,5,5-trimethylhex-2-enal (CID 529962) is 3,5,5-trimethylhex-2-enal.
What is the SMILES notation for 3,5,5-trimethylhex-2-enal?
The canonical SMILES for 3,5,5-trimethylhex-2-enal is CC(=CC=O)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethylhex-2-enal?
The InChIKey is AQHLCHLIIMAFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-8(5-6-10)7-9(2,3)4/h5-6H,7H2,1-4H3.
What are the key properties of 3,5,5-trimethylhex-2-enal?
3,5,5-trimethylhex-2-enal has a molecular weight of 140.23 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethylhex-2-enal is sourced from PubChem (CID 529962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).