2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid

C33H58O3 — CID 159708729

IUPAC2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid
SMILESCC1=CCCC(C)(C)C1CCC(C)C(=O)O.CC1=CCCC(C)(C)C1CCC(C)C=O.CC=C(C)C
InChIInChI=1S/C14H24O2.C14H24O.C5H10/c1-10-6-5-9-14(3,4)12(10)8-7-11(2)13(15)16;1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4;1-4-5(2)3/h6,11-12H,5,7-9H2,1-4H3,(H,15,16);6,10-11,13H,5,7-9H2,1-4H3;4H,1-3H3
InChIKeyMYODDLUNCCKYRU-UHFFFAOYSA-N
MW502.82 g/mol
LogP9.83
Rot. Bonds8

About 2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid

2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid (PubChem CID 159708729) has the molecular formula C33H58O3 and a molecular weight of 502.82 g/mol. Its IUPAC name is 2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid.

Molecular Properties

Compound Name2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid
PubChem CID159708729
Molecular FormulaC33H58O3
Molecular Weight502.82 g/mol
Exact Mass502.44
IUPAC Name2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid
SMILESCC1=CCCC(C)(C)C1CCC(C)C(=O)O.CC1=CCCC(C)(C)C1CCC(C)C=O.CC=C(C)C
InChIInChI=1S/C14H24O2.C14H24O.C5H10/c1-10-6-5-9-14(3,4)12(10)8-7-11(2)13(15)16;1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4;1-4-5(2)3/h6,11-12H,5,7-9H2,1-4H3,(H,15,16);6,10-11,13H,5,7-9H2,1-4H3;4H,1-3H3
InChIKeyMYODDLUNCCKYRU-UHFFFAOYSA-N
XLogP9.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid with MolForge

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Related Compounds

3-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-1-ol
CID 10655039
ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol
CID 176716265
6-butyl-1,5,5-trimethylcyclohexene
CID 15402298
6-ethyl-1,5,5-trimethylcyclohexene
CID 143426424
4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal
CID 57060435
(E)-2,3-dimethyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
CID 6437431
(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dien-1-ol
CID 23424854
[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
CID 3085622
2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile
CID 71323427
(2R)-4-[(1S,2S)-2-hydroxy-2,6,6-trimethylcyclohexyl]-2-methylbutanoic acid
CID 11053833
4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
CID 11042032
3-methyl-2-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
CID 141222182

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid?
The IUPAC name of 2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid (CID 159708729) is 2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid.
What is the SMILES notation for 2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid?
The canonical SMILES for 2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid is CC1=CCCC(C)(C)C1CCC(C)C(=O)O.CC1=CCCC(C)(C)C1CCC(C)C=O.CC=C(C)C.
What is the InChIKey of 2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid?
The InChIKey is MYODDLUNCCKYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2.C14H24O.C5H10/c1-10-6-5-9-14(3,4)12(10)8-7-11(2)13(15)16;1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4;1-4-5(2)3/h6,11-12H,5,7-9H2,1-4H3,(H,15,16);6,10-11,13H,5,7-9H2,1-4H3;4H,1-3H3.
What are the key properties of 2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid?
2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid has a molecular weight of 502.82 g/mol, XLogP of 9.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid is sourced from PubChem (CID 159708729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).