butan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane

C42H80 — CID 158454673

IUPACbutan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane
SMILESC.C.CCC(C)c1ccccc1.CCC1=C(C)CCCC1(C)CC.CCCC(C)CC.CCCC1C2CCC(C2)C1C
InChIInChI=1S/C12H22.C11H20.C10H14.C7H16.2CH4/c1-5-11-10(3)8-7-9-12(11,4)6-2;1-3-4-11-8(2)9-5-6-10(11)7-9;1-3-9(2)10-7-5-4-6-8-10;1-4-6-7(3)5-2;;/h5-9H2,1-4H3;8-11H,3-7H2,1-2H3;4-9H,3H2,1-2H3;7H,4-6H2,1-3H3;2*1H4
InChIKeyAPXXKDVGZUAPFB-UHFFFAOYSA-N
MW585.10 g/mol
LogP15.09
Rot. Bonds9

About butan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane

butan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane (PubChem CID 158454673) has the molecular formula C42H80 and a molecular weight of 585.10 g/mol. Its IUPAC name is butan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Namebutan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane
PubChem CID158454673
Molecular FormulaC42H80
Molecular Weight585.10 g/mol
Exact Mass584.63
IUPAC Namebutan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane
SMILESC.C.CCC(C)c1ccccc1.CCC1=C(C)CCCC1(C)CC.CCCC(C)CC.CCCC1C2CCC(C2)C1C
InChIInChI=1S/C12H22.C11H20.C10H14.C7H16.2CH4/c1-5-11-10(3)8-7-9-12(11,4)6-2;1-3-4-11-8(2)9-5-6-10(11)7-9;1-3-9(2)10-7-5-4-6-8-10;1-4-6-7(3)5-2;;/h5-9H2,1-4H3;8-11H,3-7H2,1-2H3;4-9H,3H2,1-2H3;7H,4-6H2,1-3H3;2*1H4
InChIKeyAPXXKDVGZUAPFB-UHFFFAOYSA-N
XLogP15.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.10
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane?
The IUPAC name of butan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane (CID 158454673) is butan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane.
What is the SMILES notation for butan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane?
The canonical SMILES for butan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane is C.C.CCC(C)c1ccccc1.CCC1=C(C)CCCC1(C)CC.CCCC(C)CC.CCCC1C2CCC(C2)C1C.
What is the InChIKey of butan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane?
The InChIKey is APXXKDVGZUAPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22.C11H20.C10H14.C7H16.2CH4/c1-5-11-10(3)8-7-9-12(11,4)6-2;1-3-4-11-8(2)9-5-6-10(11)7-9;1-3-9(2)10-7-5-4-6-8-10;1-4-6-7(3)5-2;;/h5-9H2,1-4H3;8-11H,3-7H2,1-2H3;4-9H,3H2,1-2H3;7H,4-6H2,1-3H3;2*1H4.
What are the key properties of butan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane?
butan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane has a molecular weight of 585.10 g/mol, XLogP of 15.09, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;2,3-diethyl-1,3-dimethylcyclohexene;methane;3-methylhexane;2-methyl-3-propylbicyclo[2.2.1]heptane is sourced from PubChem (CID 158454673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).