cumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane

C65H116 — CID 162281103

IUPACcumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane
SMILESCC(C)C1CC2CCCCC2C1.CC(C)C1CCC2CCCC2C1.CC(C)C1CCC2CCCCC21.CC(C)C1CCCC1.CC(C)C1CCCC2CCCC21.CC(C)c1ccccc1
InChIInChI=1S/4C12H22.C9H12.C8H16/c1-9(2)11-7-3-5-10-6-4-8-12(10)11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8/h4*9-12H,3-8H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyDSIURPMWZKQRQN-UHFFFAOYSA-N
MW897.64 g/mol
LogP21.08
Rot. Bonds6

About cumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane

cumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane (PubChem CID 162281103) has the molecular formula C65H116 and a molecular weight of 897.64 g/mol. Its IUPAC name is cumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane.

Molecular Properties

Compound Namecumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane
PubChem CID162281103
Molecular FormulaC65H116
Molecular Weight897.64 g/mol
Exact Mass896.91
IUPAC Namecumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane
SMILESCC(C)C1CC2CCCCC2C1.CC(C)C1CCC2CCCC2C1.CC(C)C1CCC2CCCCC21.CC(C)C1CCCC1.CC(C)C1CCCC2CCCC21.CC(C)c1ccccc1
InChIInChI=1S/4C12H22.C9H12.C8H16/c1-9(2)11-7-3-5-10-6-4-8-12(10)11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8/h4*9-12H,3-8H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyDSIURPMWZKQRQN-UHFFFAOYSA-N
XLogP21.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.64
LogP ≤ 521.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze cumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane?
The IUPAC name of cumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane (CID 162281103) is cumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane.
What is the SMILES notation for cumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane?
The canonical SMILES for cumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane is CC(C)C1CC2CCCCC2C1.CC(C)C1CCC2CCCC2C1.CC(C)C1CCC2CCCCC21.CC(C)C1CCCC1.CC(C)C1CCCC2CCCC21.CC(C)c1ccccc1.
What is the InChIKey of cumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane?
The InChIKey is DSIURPMWZKQRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H22.C9H12.C8H16/c1-9(2)11-7-3-5-10-6-4-8-12(10)11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8/h4*9-12H,3-8H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3.
What are the key properties of cumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane?
cumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane has a molecular weight of 897.64 g/mol, XLogP of 21.08, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propan-2-ylcyclopentane is sourced from PubChem (CID 162281103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).