1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane

C28H54 — CID 143347685

IUPAC1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane
SMILESCC.CC.CC1CC[C@H](C)C1C.CCC.Cc1ccc(C2(C)CCC2C)cc1
InChIInChI=1S/C13H18.C8H16.C3H8.2C2H6/c1-10-4-6-12(7-5-10)13(3)9-8-11(13)2;1-6-4-5-7(2)8(6)3;1-3-2;2*1-2/h4-7,11H,8-9H2,1-3H3;6-8H,4-5H2,1-3H3;3H2,1-2H3;2*1-2H3/t;6-,7?,8?;;;/m.0.../s1
InChIKeyMRVGASHJQAGCFZ-MVUPQZEQSA-N
MW390.74 g/mol
LogP9.84
Rot. Bonds1

About 1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane

1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane (PubChem CID 143347685) has the molecular formula C28H54 and a molecular weight of 390.74 g/mol. Its IUPAC name is 1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane.

Molecular Properties

Compound Name1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane
PubChem CID143347685
Molecular FormulaC28H54
Molecular Weight390.74 g/mol
Exact Mass390.42
IUPAC Name1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane
SMILESCC.CC.CC1CC[C@H](C)C1C.CCC.Cc1ccc(C2(C)CCC2C)cc1
InChIInChI=1S/C13H18.C8H16.C3H8.2C2H6/c1-10-4-6-12(7-5-10)13(3)9-8-11(13)2;1-6-4-5-7(2)8(6)3;1-3-2;2*1-2/h4-7,11H,8-9H2,1-3H3;6-8H,4-5H2,1-3H3;3H2,1-2H3;2*1-2H3/t;6-,7?,8?;;;/m.0.../s1
InChIKeyMRVGASHJQAGCFZ-MVUPQZEQSA-N
XLogP9.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.74
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(4-methylphenyl)bicyclo[2.2.2]octane
CID 58390113
methane;propane;1,4-xylene
CID 160778309
methane;propane;1,4-xylene
CID 143560264
N-methyl-1-[(2R)-2-methyl-2-(4-methylphenyl)cyclopropyl]methanamine
CID 143290499
1-methyl-4-[4-methyl-1-(4-methylphenyl)cyclohexyl]benzene
CID 54434064
2-methyl-2-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 105435846
N-[[2-methyl-1-(4-methylphenyl)cyclobutyl]methyl]propan-2-amine
CID 66423351
1-methyl-4-(1,4,4-trimethylcyclohexyl)benzene
CID 140825666
(1S,4R,5S,6S)-5,6-dimethyl-1,4-bis(4-methylphenyl)-2,3-dioxabicyclo[2.2.2]octane
CID 10639592
tetrakis(1,4-dimethylcyclohexane);methane;1,4-xylene
CID 158719063
1-(3-ethoxy-1,2,2-trimethylcyclopentyl)-4-methylbenzene
CID 163016904
1-fluoro-4-[1-methyl-2-(4-methylphenyl)cyclopentyl]benzene
CID 142096494

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane?
The IUPAC name of 1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane (CID 143347685) is 1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane.
What is the SMILES notation for 1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane?
The canonical SMILES for 1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane is CC.CC.CC1CC[C@H](C)C1C.CCC.Cc1ccc(C2(C)CCC2C)cc1.
What is the InChIKey of 1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane?
The InChIKey is MRVGASHJQAGCFZ-MVUPQZEQSA-N. The full InChI is InChI=1S/C13H18.C8H16.C3H8.2C2H6/c1-10-4-6-12(7-5-10)13(3)9-8-11(13)2;1-6-4-5-7(2)8(6)3;1-3-2;2*1-2/h4-7,11H,8-9H2,1-3H3;6-8H,4-5H2,1-3H3;3H2,1-2H3;2*1-2H3/t;6-,7?,8?;;;/m.0.../s1.
What are the key properties of 1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane?
1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane has a molecular weight of 390.74 g/mol, XLogP of 9.84, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethylcyclobutyl)-4-methylbenzene;ethane;propane;(3S)-1,2,3-trimethylcyclopentane is sourced from PubChem (CID 143347685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).