1,2-ditert-butyl-3-(3-methylpentyl)benzene

C20H34 — CID 161124006

IUPAC1,2-ditert-butyl-3-(3-methylpentyl)benzene
SMILESCCC(C)CCc1cccc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C20H34/c1-9-15(2)13-14-16-11-10-12-17(19(3,4)5)18(16)20(6,7)8/h10-12,15H,9,13-14H2,1-8H3
InChIKeyQHOWTYISCBSNIB-UHFFFAOYSA-N
MW274.49 g/mol
LogP6.26
Rot. Bonds4

About 1,2-ditert-butyl-3-(3-methylpentyl)benzene

1,2-ditert-butyl-3-(3-methylpentyl)benzene (PubChem CID 161124006) has the molecular formula C20H34 and a molecular weight of 274.49 g/mol. Its IUPAC name is 1,2-ditert-butyl-3-(3-methylpentyl)benzene.

Molecular Properties

Compound Name1,2-ditert-butyl-3-(3-methylpentyl)benzene
PubChem CID161124006
Molecular FormulaC20H34
Molecular Weight274.49 g/mol
Exact Mass274.27
IUPAC Name1,2-ditert-butyl-3-(3-methylpentyl)benzene
SMILESCCC(C)CCc1cccc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C20H34/c1-9-15(2)13-14-16-11-10-12-17(19(3,4)5)18(16)20(6,7)8/h10-12,15H,9,13-14H2,1-8H3
InChIKeyQHOWTYISCBSNIB-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.49
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,5-bis(3-methylpentyl)naphthalene
CID 18760982
4-(3-tert-butyl-2-propan-2-ylphenyl)-2-methylbutan-1-amine
CID 126603379
2-tert-butyl-3-(4-ethylhexyl)phenol
CID 141255133
3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine
CID 175244658
1-methoxy-2-[(3R)-3-methylpentyl]benzene
CID 142086575
2,3-ditert-butylbenzenethiol
CID 22629957
1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)
CID 161097372
4-(3-methylpentyl)phenol
CID 57225129
2-(3-methylpentyl)-N-methylsulfanylaniline
CID 143655612
1-(3-methylpentyl)-3-propan-2-ylbenzene
CID 168942891
2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium
CID 134902928
1-chloro-3-(3-methylpentyl)benzene
CID 57308391

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-3-(3-methylpentyl)benzene?
The IUPAC name of 1,2-ditert-butyl-3-(3-methylpentyl)benzene (CID 161124006) is 1,2-ditert-butyl-3-(3-methylpentyl)benzene.
What is the SMILES notation for 1,2-ditert-butyl-3-(3-methylpentyl)benzene?
The canonical SMILES for 1,2-ditert-butyl-3-(3-methylpentyl)benzene is CCC(C)CCc1cccc(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-3-(3-methylpentyl)benzene?
The InChIKey is QHOWTYISCBSNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34/c1-9-15(2)13-14-16-11-10-12-17(19(3,4)5)18(16)20(6,7)8/h10-12,15H,9,13-14H2,1-8H3.
What are the key properties of 1,2-ditert-butyl-3-(3-methylpentyl)benzene?
1,2-ditert-butyl-3-(3-methylpentyl)benzene has a molecular weight of 274.49 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3-(3-methylpentyl)benzene is sourced from PubChem (CID 161124006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).