4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene

C40H68 — CID 142057548

IUPAC4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene
SMILESC=C(C)c1ccc(C)c(C)c1.CC.CC.CC.CC.CCc1ccccc1C.Cc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C12H18.C11H14.C9H12.4C2H6/c1-9-6-7-11(8-10(9)2)12(3,4)5;1-8(2)11-6-5-9(3)10(4)7-11;1-3-9-7-5-4-6-8(9)2;4*1-2/h6-8H,1-5H3;5-7H,1H2,2-4H3;4-7H,3H2,1-2H3;4*1-2H3
InChIKeyDUYQOWUTRRTCEA-UHFFFAOYSA-N
MW548.98 g/mol
LogP13.60
Rot. Bonds2

About 4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene

4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene (PubChem CID 142057548) has the molecular formula C40H68 and a molecular weight of 548.98 g/mol. Its IUPAC name is 4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene.

Molecular Properties

Compound Name4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene
PubChem CID142057548
Molecular FormulaC40H68
Molecular Weight548.98 g/mol
Exact Mass548.53
IUPAC Name4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene
SMILESC=C(C)c1ccc(C)c(C)c1.CC.CC.CC.CC.CCc1ccccc1C.Cc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C12H18.C11H14.C9H12.4C2H6/c1-9-6-7-11(8-10(9)2)12(3,4)5;1-8(2)11-6-5-9(3)10(4)7-11;1-3-9-7-5-4-6-8(9)2;4*1-2/h6-8H,1-5H3;5-7H,1H2,2-4H3;4-7H,3H2,1-2H3;4*1-2H3
InChIKeyDUYQOWUTRRTCEA-UHFFFAOYSA-N
XLogP13.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.98
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-dimethyl-4-prop-1-en-2-ylbenzene;1-(2-ethylphenyl)-N-methylethanimine
CID 143784368
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
1-(3,4-dimethylphenyl)ethanone;1-(3-ethyl-4-methylphenyl)ethanone
CID 159972126
carbanide;ethane;1-ethyl-2-methylbenzene;yttrium
CID 165046421
butane;ethane;1-ethyl-2-methylbenzene;methane
CID 144514138
CID 91125880
CID 91125880
ethane;1-ethyl-2-[2-(2-methylphenyl)ethynyl]benzene;2-methylhexa-1,5-diene;1-(2-methylpentan-2-yl)-4-prop-1-en-2-ylbenzene
CID 145157324
1-butyl-4-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene
CID 144513860
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-tert-butyl-N-(2-ethyl-6-methylphenyl)benzamide
CID 1226062
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
benzene;1,2-diethylbenzene;1,2-xylene
CID 174742983

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene?
The IUPAC name of 4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene (CID 142057548) is 4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene.
What is the SMILES notation for 4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene?
The canonical SMILES for 4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene is C=C(C)c1ccc(C)c(C)c1.CC.CC.CC.CC.CCc1ccccc1C.Cc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene?
The InChIKey is DUYQOWUTRRTCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C11H14.C9H12.4C2H6/c1-9-6-7-11(8-10(9)2)12(3,4)5;1-8(2)11-6-5-9(3)10(4)7-11;1-3-9-7-5-4-6-8(9)2;4*1-2/h6-8H,1-5H3;5-7H,1H2,2-4H3;4-7H,3H2,1-2H3;4*1-2H3.
What are the key properties of 4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene?
4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene has a molecular weight of 548.98 g/mol, XLogP of 13.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2-dimethylbenzene;1,2-dimethyl-4-prop-1-en-2-ylbenzene;ethane;1-ethyl-2-methylbenzene is sourced from PubChem (CID 142057548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).