3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal

C13H22O — CID 151351842

IUPAC3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal
SMILESCCC1(C)CC=C(CC(C)C=O)CC1
InChIInChI=1S/C13H22O/c1-4-13(3)7-5-12(6-8-13)9-11(2)10-14/h5,10-11H,4,6-9H2,1-3H3
InChIKeyOMQJTBVAJDVMNT-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.74
Rot. Bonds4

About 3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal

3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal (PubChem CID 151351842) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal.

Molecular Properties

Compound Name3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal
PubChem CID151351842
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal
SMILESCCC1(C)CC=C(CC(C)C=O)CC1
InChIInChI=1S/C13H22O/c1-4-13(3)7-5-12(6-8-13)9-11(2)10-14/h5,10-11H,4,6-9H2,1-3H3
InChIKeyOMQJTBVAJDVMNT-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.74
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'}

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Related Compounds

[1-methyl-4-(2-methylpropyl)cyclohex-3-en-1-yl]methanol
CID 89243964
2-methyl-3-(4-propylcyclohexen-1-yl)propanal
CID 150601403
2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal
CID 166790842
2-methyl-3-(3-propylcyclopenten-1-yl)propanal
CID 166064221
1-(4-ethyl-4-methylcyclohexen-1-yl)pyrrolidine
CID 142265836
3-(1,4-dimethylcyclohex-3-en-1-yl)propanal
CID 156870344
1-butyl-4-ethyl-4-methylcyclopentene
CID 146868336
1,4,4-triethylcyclohexene
CID 143568110
(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal
CID 144910636
2-methyl-3-(1-methylpyrazol-4-yl)propanal
CID 64666214
2-methyl-3-(2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)propanal
CID 142138771
1-ethenyl-4-(hydroxymethyl)cyclohex-3-ene-1-carbaldehyde
CID 130025563

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal?
The IUPAC name of 3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal (CID 151351842) is 3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal.
What is the SMILES notation for 3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal?
The canonical SMILES for 3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal is CCC1(C)CC=C(CC(C)C=O)CC1.
What is the InChIKey of 3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal?
The InChIKey is OMQJTBVAJDVMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-4-13(3)7-5-12(6-8-13)9-11(2)10-14/h5,10-11H,4,6-9H2,1-3H3.
What are the key properties of 3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal?
3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal has a molecular weight of 194.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-4-methylcyclohexen-1-yl)-2-methylpropanal is sourced from PubChem (CID 151351842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).