3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde

C14H20O2 — CID 23330256

IUPAC3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
SMILESC/C=C/C(=O)C1=C(C)C(C=O)CCC1(C)C
InChIInChI=1S/C14H20O2/c1-5-6-12(16)13-10(2)11(9-15)7-8-14(13,3)4/h5-6,9,11H,7-8H2,1-4H3/b6-5+
InChIKeyNJQCLKAZWZEMDG-AATRIKPKSA-N
MW220.31 g/mol
LogP3.08
Rot. Bonds3

About 3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde

3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde (PubChem CID 23330256) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
PubChem CID23330256
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
SMILESC/C=C/C(=O)C1=C(C)C(C=O)CCC1(C)C
InChIInChI=1S/C14H20O2/c1-5-6-12(16)13-10(2)11(9-15)7-8-14(13,3)4/h5-6,9,11H,7-8H2,1-4H3/b6-5+
InChIKeyNJQCLKAZWZEMDG-AATRIKPKSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
CID 54412118
3,3-dimethyl-2-oxocyclopentane-1-carbaldehyde
CID 79857887
1-(2,4,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
CID 54401094
3-methyl-1-(2,3,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
CID 23338026
3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 174552180
3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 174537939
methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 10965493
(Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one
CID 175456194
(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
CID 131706774
methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate
CID 67089209
6-acetyl-4,4-dimethyl-2,3-dihydro-1H-naphthalene-1-carbaldehyde
CID 142633936
3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 66855769

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde (CID 23330256) is 3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde is C/C=C/C(=O)C1=C(C)C(C=O)CCC1(C)C.
What is the InChIKey of 3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde?
The InChIKey is NJQCLKAZWZEMDG-AATRIKPKSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-6-12(16)13-10(2)11(9-15)7-8-14(13,3)4/h5-6,9,11H,7-8H2,1-4H3/b6-5+.
What are the key properties of 3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde?
3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde has a molecular weight of 220.31 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 23330256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).