2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal

C14H22O — CID 74937039

IUPAC2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal
SMILESCC(C=O)=CC=C1C(C)CCCC1(C)C
InChIInChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7-8,10,12H,5-6,9H2,1-4H3
InChIKeyMTKRLEQGFRUNED-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds2

About 2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal

2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal (PubChem CID 74937039) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal.

Molecular Properties

Compound Name2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal
PubChem CID74937039
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal
SMILESCC(C=O)=CC=C1C(C)CCCC1(C)C
InChIInChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7-8,10,12H,5-6,9H2,1-4H3
InChIKeyMTKRLEQGFRUNED-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

beta-apo-8'-CAROTENAL
CID 5478003
Retinal
CID 638015
9-Cis-Retinal
CID 6436082
13-cis-Retinal
CID 6436079
11-Cis-Retinal
CID 5280490
2-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butenal
CID 102375
beta-apo-10'-Carotenal
CID 6450190
4'-Apo-beta-carotenal
CID 44224033
beta-Apo-14'-carotenal
CID 5280992
3-(2,6,6-Trimethyl-1-cyclohexen-1-yl)acrylaldehyde
CID 5352142
a Retinal
CID 1070
beta-Carotinal
CID 101701200

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal?
The IUPAC name of 2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal (CID 74937039) is 2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal.
What is the SMILES notation for 2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal?
The canonical SMILES for 2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal is CC(C=O)=CC=C1C(C)CCCC1(C)C.
What is the InChIKey of 2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal?
The InChIKey is MTKRLEQGFRUNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7-8,10,12H,5-6,9H2,1-4H3.
What are the key properties of 2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal?
2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal has a molecular weight of 206.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,6-trimethylcyclohexylidene)but-2-enal is sourced from PubChem (CID 74937039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).