butan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium

C36H60OY — CID 165096979

IUPACbutan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium
SMILESC.CCC(C)c1ccccc1.CCCCCCC1C2CCC(C2)C1CC.COc1c(C)cc(C)cc1C.[Y]
InChIInChI=1S/C15H28.C10H14O.C10H14.CH4.Y/c1-3-5-6-7-8-15-13-10-9-12(11-13)14(15)4-2;1-7-5-8(2)10(11-4)9(3)6-7;1-3-9(2)10-7-5-4-6-8-10;;/h12-15H,3-11H2,1-2H3;5-6H,1-4H3;4-9H,3H2,1-2H3;1H4;
InChIKeyXRGJDPCLAZXPAF-UHFFFAOYSA-N
MW597.78 g/mol
LogP11.48
Rot. Bonds9

About butan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium

butan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium (PubChem CID 165096979) has the molecular formula C36H60OY and a molecular weight of 597.78 g/mol. Its IUPAC name is butan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium.

Molecular Properties

Compound Namebutan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium
PubChem CID165096979
Molecular FormulaC36H60OY
Molecular Weight597.78 g/mol
Exact Mass597.37
IUPAC Namebutan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium
SMILESC.CCC(C)c1ccccc1.CCCCCCC1C2CCC(C2)C1CC.COc1c(C)cc(C)cc1C.[Y]
InChIInChI=1S/C15H28.C10H14O.C10H14.CH4.Y/c1-3-5-6-7-8-15-13-10-9-12(11-13)14(15)4-2;1-7-5-8(2)10(11-4)9(3)6-7;1-3-9(2)10-7-5-4-6-8-10;;/h12-15H,3-11H2,1-2H3;5-6H,1-4H3;4-9H,3H2,1-2H3;1H4;
InChIKeyXRGJDPCLAZXPAF-UHFFFAOYSA-N
XLogP11.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-octoxypropan-2-ylbenzene
CID 77473849
1-butan-2-yl-4-methylbenzene;formaldehyde;heptane
CID 142152659
5-(1-chloro-2-phenylbutyl)-2-methoxy-1,3-dimethylbenzene
CID 83044225
butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride
CID 169426198
butan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane
CID 158454673
2-(7-phenyloctyl)oxetane
CID 173415617
1-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propan-2-ylbenzene
CID 21052654
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
1-[4-[4-[2-(4-ethoxycyclohexyl)ethyl]cyclohexyl]cyclohexyl]propan-2-ylbenzene
CID 21052683
N-(2-phenylpropyl)nonan-2-amine
CID 43130018
benzene;heptane;hexane;toluene
CID 160959480

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium?
The IUPAC name of butan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium (CID 165096979) is butan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium.
What is the SMILES notation for butan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium?
The canonical SMILES for butan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium is C.CCC(C)c1ccccc1.CCCCCCC1C2CCC(C2)C1CC.COc1c(C)cc(C)cc1C.[Y].
What is the InChIKey of butan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium?
The InChIKey is XRGJDPCLAZXPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28.C10H14O.C10H14.CH4.Y/c1-3-5-6-7-8-15-13-10-9-12(11-13)14(15)4-2;1-7-5-8(2)10(11-4)9(3)6-7;1-3-9(2)10-7-5-4-6-8-10;;/h12-15H,3-11H2,1-2H3;5-6H,1-4H3;4-9H,3H2,1-2H3;1H4;.
What are the key properties of butan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium?
butan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium has a molecular weight of 597.78 g/mol, XLogP of 11.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;2-ethyl-3-hexylbicyclo[2.2.1]heptane;methane;2-methoxy-1,3,5-trimethylbenzene;yttrium is sourced from PubChem (CID 165096979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).