cumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane

C101H203F5O6 — CID 158443199

IUPACcumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane
SMILESC.CC(C)C(C)(C)C.CC(C)C(C)C.CC(C)C1CCC(F)(F)CC1.CC(C)C1CCC1.CC(C)C1CCOCC1.CC(C)CCC(=O)O.CC(C)CCC(F)(F)F.CC(C)CCCC(=O)O.CC(C)COC(C)(C)C.CC(C)c1ccccc1.CC1CCC(C(C)C)CC1.CC1CCCC(C(C)C)C1.CCC(C)C(C)C
InChIInChI=1S/2C10H20.C9H16F2.C9H12.C8H16O.C8H18O.C7H14O2.C7H14.2C7H16.C6H11F3.C6H12O2.C6H14.CH4/c1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10,11)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)6-9-8(3,4)5;1-6(2)4-3-5-7(8)9;1-6(2)7-4-3-5-7;1-6(2)7(3,4)5;1-5-7(4)6(2)3;1-5(2)3-4-6(7,8)9;1-5(2)3-4-6(7)8;1-5(2)6(3)4;/h2*8-10H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3;7H,6H2,1-5H3;6H,3-5H2,1-2H3,(H,8,9);6-7H,3-5H2,1-2H3;6H,1-5H3;6-7H,5H2,1-4H3;5H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,7,8);5-6H,1-4H3;1H4
InChIKeyHDBLVKDPFAZHMD-UHFFFAOYSA-N
MW1608.72 g/mol
LogP34.89
Rot. Bonds20

About cumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane

cumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane (PubChem CID 158443199) has the molecular formula C101H203F5O6 and a molecular weight of 1608.72 g/mol. Its IUPAC name is cumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane.

Molecular Properties

Compound Namecumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane
PubChem CID158443199
Molecular FormulaC101H203F5O6
Molecular Weight1608.72 g/mol
Exact Mass1607.55
IUPAC Namecumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane
SMILESC.CC(C)C(C)(C)C.CC(C)C(C)C.CC(C)C1CCC(F)(F)CC1.CC(C)C1CCC1.CC(C)C1CCOCC1.CC(C)CCC(=O)O.CC(C)CCC(F)(F)F.CC(C)CCCC(=O)O.CC(C)COC(C)(C)C.CC(C)c1ccccc1.CC1CCC(C(C)C)CC1.CC1CCCC(C(C)C)C1.CCC(C)C(C)C
InChIInChI=1S/2C10H20.C9H16F2.C9H12.C8H16O.C8H18O.C7H14O2.C7H14.2C7H16.C6H11F3.C6H12O2.C6H14.CH4/c1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10,11)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)6-9-8(3,4)5;1-6(2)4-3-5-7(8)9;1-6(2)7-4-3-5-7;1-6(2)7(3,4)5;1-5-7(4)6(2)3;1-5(2)3-4-6(7,8)9;1-5(2)3-4-6(7)8;1-5(2)6(3)4;/h2*8-10H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3;7H,6H2,1-5H3;6H,3-5H2,1-2H3,(H,8,9);6-7H,3-5H2,1-2H3;6H,1-5H3;6-7H,5H2,1-4H3;5H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,7,8);5-6H,1-4H3;1H4
InChIKeyHDBLVKDPFAZHMD-UHFFFAOYSA-N
XLogP34.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001608.72
LogP ≤ 534.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane?
The IUPAC name of cumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane (CID 158443199) is cumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane.
What is the SMILES notation for cumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane?
The canonical SMILES for cumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane is C.CC(C)C(C)(C)C.CC(C)C(C)C.CC(C)C1CCC(F)(F)CC1.CC(C)C1CCC1.CC(C)C1CCOCC1.CC(C)CCC(=O)O.CC(C)CCC(F)(F)F.CC(C)CCCC(=O)O.CC(C)COC(C)(C)C.CC(C)c1ccccc1.CC1CCC(C(C)C)CC1.CC1CCCC(C(C)C)C1.CCC(C)C(C)C.
What is the InChIKey of cumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane?
The InChIKey is HDBLVKDPFAZHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20.C9H16F2.C9H12.C8H16O.C8H18O.C7H14O2.C7H14.2C7H16.C6H11F3.C6H12O2.C6H14.CH4/c1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10,11)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)6-9-8(3,4)5;1-6(2)4-3-5-7(8)9;1-6(2)7-4-3-5-7;1-6(2)7(3,4)5;1-5-7(4)6(2)3;1-5(2)3-4-6(7,8)9;1-5(2)3-4-6(7)8;1-5(2)6(3)4;/h2*8-10H,4-7H2,1-3H3;7-8H,3-6H2,1-2H3;3-8H,1-2H3;7-8H,3-6H2,1-2H3;7H,6H2,1-5H3;6H,3-5H2,1-2H3,(H,8,9);6-7H,3-5H2,1-2H3;6H,1-5H3;6-7H,5H2,1-4H3;5H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,7,8);5-6H,1-4H3;1H4.
What are the key properties of cumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane?
cumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane has a molecular weight of 1608.72 g/mol, XLogP of 34.89, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1,1-difluoro-4-propan-2-ylcyclohexane;2,3-dimethylbutane;2,3-dimethylpentane;methane;5-methylhexanoic acid;2-methyl-1-[(2-methylpropan-2-yl)oxy]propane;4-methylpentanoic acid;1-methyl-3-propan-2-ylcyclohexane;1-methyl-4-propan-2-ylcyclohexane;propan-2-ylcyclobutane;4-propan-2-yloxane;1,1,1-trifluoro-4-methylpentane;2,2,3-trimethylbutane is sourced from PubChem (CID 158443199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).