cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene

C40H76 — CID 158230209

IUPACcumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
SMILESC.C.C.CC.CC.CC.CC.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1
InChIInChI=1S/2C10H14.C9H12.4C2H6.3CH4/c1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)9-6-4-3-5-7-9;4*1-2;;;/h2*4-8H,1-3H3;3-8H,1-2H3;4*1-2H3;3*1H4
InChIKeyGEHCQBWZXCTSGQ-UHFFFAOYSA-N
MW557.05 g/mol
LogP15.06
Rot. Bonds3

About cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene

cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene (PubChem CID 158230209) has the molecular formula C40H76 and a molecular weight of 557.05 g/mol. Its IUPAC name is cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Namecumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
PubChem CID158230209
Molecular FormulaC40H76
Molecular Weight557.05 g/mol
Exact Mass556.59
IUPAC Namecumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
SMILESC.C.C.CC.CC.CC.CC.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1
InChIInChI=1S/2C10H14.C9H12.4C2H6.3CH4/c1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)9-6-4-3-5-7-9;4*1-2;;;/h2*4-8H,1-3H3;3-8H,1-2H3;4*1-2H3;3*1H4
InChIKeyGEHCQBWZXCTSGQ-UHFFFAOYSA-N
XLogP15.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
CID 158672688
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene
CID 170971912
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 164524639
1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene
CID 158783071
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247
methane;1-methyl-3-propan-2-ylbenzene;prop-1-yne
CID 144521771
(3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium
CID 21028532
2,4-dimethyl-1-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
CID 158801354

Frequently Asked Questions

What is the IUPAC name of cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene?
The IUPAC name of cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene (CID 158230209) is cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene is C.C.C.CC.CC.CC.CC.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.
What is the InChIKey of cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene?
The InChIKey is GEHCQBWZXCTSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14.C9H12.4C2H6.3CH4/c1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)9-6-4-3-5-7-9;4*1-2;;;/h2*4-8H,1-3H3;3-8H,1-2H3;4*1-2H3;3*1H4.
What are the key properties of cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene?
cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene has a molecular weight of 557.05 g/mol, XLogP of 15.06, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 158230209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).