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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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).