2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal

C16H24O2 — CID 173408672

IUPAC2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal
SMILESCC(C=O)=CCC1CCC(CC=C(C)C=O)CC1
InChIInChI=1S/C16H24O2/c1-13(11-17)3-5-15-7-9-16(10-8-15)6-4-14(2)12-18/h3-4,11-12,15-16H,5-10H2,1-2H3
InChIKeyGAFIXEYALCQDGL-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.86
Rot. Bonds6

About 2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal

2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal (PubChem CID 173408672) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal.

Molecular Properties

Compound Name2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal
PubChem CID173408672
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal
SMILESCC(C=O)=CCC1CCC(CC=C(C)C=O)CC1
InChIInChI=1S/C16H24O2/c1-13(11-17)3-5-15-7-9-16(10-8-15)6-4-14(2)12-18/h3-4,11-12,15-16H,5-10H2,1-2H3
InChIKeyGAFIXEYALCQDGL-UHFFFAOYSA-N
XLogP3.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal?
The IUPAC name of 2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal (CID 173408672) is 2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal.
What is the SMILES notation for 2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal?
The canonical SMILES for 2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal is CC(C=O)=CCC1CCC(CC=C(C)C=O)CC1.
What is the InChIKey of 2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal?
The InChIKey is GAFIXEYALCQDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-13(11-17)3-5-15-7-9-16(10-8-15)6-4-14(2)12-18/h3-4,11-12,15-16H,5-10H2,1-2H3.
What are the key properties of 2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal?
2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal has a molecular weight of 248.37 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal is sourced from PubChem (CID 173408672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).