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

C27H52 — CID 159265894

IUPACcumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
SMILESC.C.CC.CC.CC.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H14.C9H12.3C2H6.2CH4/c1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;3*1-2;;/h4-8H,1-3H3;3-8H,1-2H3;3*1-2H3;2*1H4
InChIKeyKXCBULFWVSSCPL-UHFFFAOYSA-N
MW376.71 g/mol
LogP10.28
Rot. Bonds2

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

cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene (PubChem CID 159265894) has the molecular formula C27H52 and a molecular weight of 376.71 g/mol. Its IUPAC name is cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Namecumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
PubChem CID159265894
Molecular FormulaC27H52
Molecular Weight376.71 g/mol
Exact Mass376.41
IUPAC Namecumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
SMILESC.C.CC.CC.CC.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H14.C9H12.3C2H6.2CH4/c1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;3*1-2;;/h4-8H,1-3H3;3-8H,1-2H3;3*1-2H3;2*1H4
InChIKeyKXCBULFWVSSCPL-UHFFFAOYSA-N
XLogP10.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.71
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 158230209
cumene;ethane
CID 54306132
aniline;1-methyl-4-propan-2-ylbenzene
CID 19435769
CID 159310434
CID 159310434
cumene;ethane;bis(2-methylpropane)
CID 161044029
CID 160506105
CID 160506105
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
CID 158672688
1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
CID 11551268

Frequently Asked Questions

What is the IUPAC name of cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene?
The IUPAC name of cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene (CID 159265894) is cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene is C.C.CC.CC.CC.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.
What is the InChIKey of cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene?
The InChIKey is KXCBULFWVSSCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C9H12.3C2H6.2CH4/c1-8(2)10-6-4-9(3)5-7-10;1-8(2)9-6-4-3-5-7-9;3*1-2;;/h4-8H,1-3H3;3-8H,1-2H3;3*1-2H3;2*1H4.
What are the key properties of cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene?
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene has a molecular weight of 376.71 g/mol, XLogP of 10.28, 2 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-4-propan-2-ylbenzene is sourced from PubChem (CID 159265894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).