(E)-3,5,5-trimethylhex-2-enal

C9H16O — CID 5352913

IUPAC(E)-3,5,5-trimethylhex-2-enal
SMILESC/C(=C\C=O)CC(C)(C)C
InChIInChI=1S/C9H16O/c1-8(5-6-10)7-9(2,3)4/h5-6H,7H2,1-4H3/b8-5+
InChIKeyAQHLCHLIIMAFAA-VMPITWQZSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds2

About (E)-3,5,5-trimethylhex-2-enal

(E)-3,5,5-trimethylhex-2-enal (PubChem CID 5352913) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (E)-3,5,5-trimethylhex-2-enal.

Molecular Properties

Compound Name(E)-3,5,5-trimethylhex-2-enal
PubChem CID5352913
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(E)-3,5,5-trimethylhex-2-enal
SMILESC/C(=C\C=O)CC(C)(C)C
InChIInChI=1S/C9H16O/c1-8(5-6-10)7-9(2,3)4/h5-6H,7H2,1-4H3/b8-5+
InChIKeyAQHLCHLIIMAFAA-VMPITWQZSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3,5,5-trimethylhex-2-enal?
The IUPAC name of (E)-3,5,5-trimethylhex-2-enal (CID 5352913) is (E)-3,5,5-trimethylhex-2-enal.
What is the SMILES notation for (E)-3,5,5-trimethylhex-2-enal?
The canonical SMILES for (E)-3,5,5-trimethylhex-2-enal is C/C(=C\C=O)CC(C)(C)C.
What is the InChIKey of (E)-3,5,5-trimethylhex-2-enal?
The InChIKey is AQHLCHLIIMAFAA-VMPITWQZSA-N. The full InChI is InChI=1S/C9H16O/c1-8(5-6-10)7-9(2,3)4/h5-6H,7H2,1-4H3/b8-5+.
What are the key properties of (E)-3,5,5-trimethylhex-2-enal?
(E)-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 (E)-3,5,5-trimethylhex-2-enal is sourced from PubChem (CID 5352913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).