ethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene

C41H78 — CID 176686204

IUPACethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene
SMILESC.C.C.C.C.CC.CC.CCCc1ccc(C(C)C)cc1.CCCc1ccccc1CC.CCc1ccc(C)cc1
InChIInChI=1S/C12H18.C11H16.C9H12.2C2H6.5CH4/c1-4-5-11-6-8-12(9-7-11)10(2)3;1-3-7-11-9-6-5-8-10(11)4-2;1-3-9-6-4-8(2)5-7-9;2*1-2;;;;;/h6-10H,4-5H2,1-3H3;5-6,8-9H,3-4,7H2,1-2H3;4-7H,3H2,1-2H3;2*1-2H3;5*1H4
InChIKeyUQRHZQYKSDQJOR-UHFFFAOYSA-N
MW571.08 g/mol
LogP14.75
Rot. Bonds7

About ethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene

ethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene (PubChem CID 176686204) has the molecular formula C41H78 and a molecular weight of 571.08 g/mol. Its IUPAC name is ethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene.

Molecular Properties

Compound Nameethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene
PubChem CID176686204
Molecular FormulaC41H78
Molecular Weight571.08 g/mol
Exact Mass570.61
IUPAC Nameethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene
SMILESC.C.C.C.C.CC.CC.CCCc1ccc(C(C)C)cc1.CCCc1ccccc1CC.CCc1ccc(C)cc1
InChIInChI=1S/C12H18.C11H16.C9H12.2C2H6.5CH4/c1-4-5-11-6-8-12(9-7-11)10(2)3;1-3-7-11-9-6-5-8-10(11)4-2;1-3-9-6-4-8(2)5-7-9;2*1-2;;;;;/h6-10H,4-5H2,1-3H3;5-6,8-9H,3-4,7H2,1-2H3;4-7H,3H2,1-2H3;2*1-2H3;5*1H4
InChIKeyUQRHZQYKSDQJOR-UHFFFAOYSA-N
XLogP14.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.08
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane
CID 176687496
cumene;ethane;methane;propylbenzene
CID 142505404
1,4-di(propan-2-yl)benzene;propylbenzene
CID 174543060
ethane;2-methylpropane;1-methyl-4-propylbenzene
CID 142174844
ethane;1-ethyl-4-propan-2-ylbenzene
CID 145053715
ethane;1-ethyl-4-(4-propan-2-ylphenyl)benzene
CID 143715376
1-butan-2-yl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propylbenzene;1,4-xylene
CID 157322735
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
butane;1-ethyl-4-methylbenzene;methane;2-methylpropane
CID 160516837
butane;2,2-dimethylpropane;ethane;1-ethyl-4-methylbenzene;methane;bis(2-methylbutane);2-methylpropane;1-methyl-4-propylbenzene;pentane;propane;toluene;1,4-xylene
CID 161333211
1-butyl-4-methylbenzene;1-ethyl-4-methylbenzene;1-methyl-4-propylbenzene
CID 159106327
cumene;ethylbenzene;methane
CID 159529846

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene?
The IUPAC name of ethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene (CID 176686204) is ethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene.
What is the SMILES notation for ethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene?
The canonical SMILES for ethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene is C.C.C.C.C.CC.CC.CCCc1ccc(C(C)C)cc1.CCCc1ccccc1CC.CCc1ccc(C)cc1.
What is the InChIKey of ethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene?
The InChIKey is UQRHZQYKSDQJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C11H16.C9H12.2C2H6.5CH4/c1-4-5-11-6-8-12(9-7-11)10(2)3;1-3-7-11-9-6-5-8-10(11)4-2;1-3-9-6-4-8(2)5-7-9;2*1-2;;;;;/h6-10H,4-5H2,1-3H3;5-6,8-9H,3-4,7H2,1-2H3;4-7H,3H2,1-2H3;2*1-2H3;5*1H4.
What are the key properties of ethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene?
ethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene has a molecular weight of 571.08 g/mol, XLogP of 14.75, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-methylbenzene;1-ethyl-2-propylbenzene;methane;1-propan-2-yl-4-propylbenzene is sourced from PubChem (CID 176686204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).