4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal

C13H20O — CID 57060435

IUPAC4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal
SMILESCC1=CCCC(C)(C)C1CC=CC=O
InChIInChI=1S/C13H20O/c1-11-7-6-9-13(2,3)12(11)8-4-5-10-14/h4-5,7,10,12H,6,8-9H2,1-3H3
InChIKeyZGSSSJQEHDSNNE-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.51
Rot. Bonds3

About 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal

4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal (PubChem CID 57060435) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal
PubChem CID57060435
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal
SMILESCC1=CCCC(C)(C)C1CC=CC=O
InChIInChI=1S/C13H20O/c1-11-7-6-9-13(2,3)12(11)8-4-5-10-14/h4-5,7,10,12H,6,8-9H2,1-3H3
InChIKeyZGSSSJQEHDSNNE-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.51
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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Related Compounds

6-ethyl-1,5,5-trimethylcyclohexene
CID 143426424
[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
CID 3085622
6-butyl-1,5,5-trimethylcyclohexene
CID 15402298
3-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-1-ol
CID 10655039
6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene
CID 13329038
ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol
CID 176716265
(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696
(E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one
CID 134872489
(E)-4-ethyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-2-ene-1,4-diol
CID 6366429
(Z)-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enal
CID 20838852
2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid
CID 159708729
6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-en-3-one
CID 54456992

Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal?
The IUPAC name of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal (CID 57060435) is 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal?
The canonical SMILES for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal is CC1=CCCC(C)(C)C1CC=CC=O.
What is the InChIKey of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal?
The InChIKey is ZGSSSJQEHDSNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-11-7-6-9-13(2,3)12(11)8-4-5-10-14/h4-5,7,10,12H,6,8-9H2,1-3H3.
What are the key properties of 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal?
4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal has a molecular weight of 192.30 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal is sourced from PubChem (CID 57060435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).