1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane

C24H44 — CID 166463875

IUPAC1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane
SMILESC=C(C)CCc1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1.CC.CC
InChIInChI=1S/C20H32.2C2H6/c1-14(2)10-11-16-12-17(19(4,5)6)15(3)18(13-16)20(7,8)9;2*1-2/h12-13H,1,10-11H2,2-9H3;2*1-2H3
InChIKeyCIHKOWZXSWYAAM-UHFFFAOYSA-N
MW332.62 g/mol
LogP8.15
Rot. Bonds3

About 1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane

1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane (PubChem CID 166463875) has the molecular formula C24H44 and a molecular weight of 332.62 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane.

Molecular Properties

Compound Name1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane
PubChem CID166463875
Molecular FormulaC24H44
Molecular Weight332.62 g/mol
Exact Mass332.34
IUPAC Name1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane
SMILESC=C(C)CCc1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1.CC.CC
InChIInChI=1S/C20H32.2C2H6/c1-14(2)10-11-16-12-17(19(4,5)6)15(3)18(13-16)20(7,8)9;2*1-2/h12-13H,1,10-11H2,2-9H3;2*1-2H3
InChIKeyCIHKOWZXSWYAAM-UHFFFAOYSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.62
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3,5-bis(3-methylbut-3-enyl)benzene
CID 599502
methane;2-sulfanylethyl 3-(3,5-ditert-butyl-4-methylphenyl)propanoate
CID 159740767
1,3-ditert-butyl-2,5-dimethylbenzene;ethane
CID 158807348
3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-hydroxy-3-methylphenyl)propanamide
CID 58729892
3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-methoxyphenyl)propanamide
CID 59266075
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
1-fluoro-4-(3-methylbut-3-enyl)benzene
CID 24721825
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol
CID 139646403
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane?
The IUPAC name of 1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane (CID 166463875) is 1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane.
What is the SMILES notation for 1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane?
The canonical SMILES for 1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane is C=C(C)CCc1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1.CC.CC.
What is the InChIKey of 1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane?
The InChIKey is CIHKOWZXSWYAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32.2C2H6/c1-14(2)10-11-16-12-17(19(4,5)6)15(3)18(13-16)20(7,8)9;2*1-2/h12-13H,1,10-11H2,2-9H3;2*1-2H3.
What are the key properties of 1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane?
1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane has a molecular weight of 332.62 g/mol, XLogP of 8.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-methyl-5-(3-methylbut-3-enyl)benzene;ethane is sourced from PubChem (CID 166463875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).