3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal

C14H20O2 — CID 141222182

IUPAC3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
SMILESCC(=CC1C(C)=CCCC1(C)C)C(=O)C=O
InChIInChI=1S/C14H20O2/c1-10-6-5-7-14(3,4)12(10)8-11(2)13(16)9-15/h6,8-9,12H,5,7H2,1-4H3
InChIKeyNGDYOJDHQGUOBS-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.08
Rot. Bonds3

About 3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal

3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal (PubChem CID 141222182) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal.

Molecular Properties

Compound Name3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
PubChem CID141222182
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
SMILESCC(=CC1C(C)=CCCC1(C)C)C(=O)C=O
InChIInChI=1S/C14H20O2/c1-10-6-5-7-14(3,4)12(10)8-11(2)13(16)9-15/h6,8-9,12H,5,7H2,1-4H3
InChIKeyNGDYOJDHQGUOBS-UHFFFAOYSA-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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methyl-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enal
CID 20838852
2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
CID 2818669
(E)-2,3-dimethyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
CID 6437431
[(2E,4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene
CID 173380316
[(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene
CID 86702764
2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid
CID 66632011
6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-en-3-one
CID 54456992
N-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)methanimine
CID 143323976
1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
CID 57134465
1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 152743365
(2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal
CID 11230369
6-(4-methoxy-3-methylbuta-1,3-dienyl)-1,5,5-trimethylcyclohexene
CID 141385053

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal?
The IUPAC name of 3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal (CID 141222182) is 3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal.
What is the SMILES notation for 3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal?
The canonical SMILES for 3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal is CC(=CC1C(C)=CCCC1(C)C)C(=O)C=O.
What is the InChIKey of 3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal?
The InChIKey is NGDYOJDHQGUOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-10-6-5-7-14(3,4)12(10)8-11(2)13(16)9-15/h6,8-9,12H,5,7H2,1-4H3.
What are the key properties of 3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal?
3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal 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-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal is sourced from PubChem (CID 141222182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).