(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal

C14H22O — CID 5369997

IUPAC(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
SMILESCC1=C(C/C=C(\C)C=O)C(C)(C)CCC1
InChIInChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10H,5-6,8-9H2,1-4H3/b11-7+
InChIKeyFJCQUJKUMKZEMH-YRNVUSSQSA-N
MW206.33 g/mol
LogP4.05
Rot. Bonds3

About (E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal

(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal (PubChem CID 5369997) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
PubChem CID5369997
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
SMILESCC1=C(C/C=C(\C)C=O)C(C)(C)CCC1
InChIInChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10H,5-6,8-9H2,1-4H3/b11-7+
InChIKeyFJCQUJKUMKZEMH-YRNVUSSQSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.05
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal?
The IUPAC name of (E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal (CID 5369997) is (E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal.
What is the SMILES notation for (E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal?
The canonical SMILES for (E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal is CC1=C(C/C=C(\C)C=O)C(C)(C)CCC1.
What is the InChIKey of (E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal?
The InChIKey is FJCQUJKUMKZEMH-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10H,5-6,8-9H2,1-4H3/b11-7+.
What are the key properties of (E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal?
(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal has a molecular weight of 206.33 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal is sourced from PubChem (CID 5369997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).