benzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene

C59H118 — CID 163926518

IUPACbenzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene
SMILESC.C.CC.CC.CC.CC.CCC(C)(C)CC.CCC(C)(CC)CC.CCC(CC)(CC)CC.CCCCC.Cc1ccccc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C9H20.C8H18.C7H8.C7H16.C5H12.4C2H6.2CH4/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-5-9(6-2,7-3)8-4;1-5-8(4,6-2)7-3;1-7-5-3-2-4-6-7;1-5-7(3,4)6-2;1-3-5-4-2;4*1-2;;/h1-10H,11H2;5-8H2,1-4H3;5-7H2,1-4H3;2-6H,1H3;5-6H2,1-4H3;3-5H2,1-2H3;4*1-2H3;2*1H4
InChIKeyREYKMTBVSGENDA-UHFFFAOYSA-N
MW827.59 g/mol
LogP22.51
Rot. Bonds13

About benzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene

benzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene (PubChem CID 163926518) has the molecular formula C59H118 and a molecular weight of 827.59 g/mol. Its IUPAC name is benzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene.

Molecular Properties

Compound Namebenzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene
PubChem CID163926518
Molecular FormulaC59H118
Molecular Weight827.59 g/mol
Exact Mass826.92
IUPAC Namebenzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene
SMILESC.C.CC.CC.CC.CC.CCC(C)(C)CC.CCC(C)(CC)CC.CCC(CC)(CC)CC.CCCCC.Cc1ccccc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C9H20.C8H18.C7H8.C7H16.C5H12.4C2H6.2CH4/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-5-9(6-2,7-3)8-4;1-5-8(4,6-2)7-3;1-7-5-3-2-4-6-7;1-5-7(3,4)6-2;1-3-5-4-2;4*1-2;;/h1-10H,11H2;5-8H2,1-4H3;5-7H2,1-4H3;2-6H,1H3;5-6H2,1-4H3;3-5H2,1-2H3;4*1-2H3;2*1H4
InChIKeyREYKMTBVSGENDA-UHFFFAOYSA-N
XLogP22.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.59
LogP ≤ 522.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 90753545
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CID 158034603
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CID 174930487
1-benzyl-4-methylbenzene;toluene
CID 144690555
ethane;heptane;toluene
CID 145106448
3,3-dimethylpentane;ethane;1,4-xylene
CID 142196202
bis(heptane);toluene
CID 157306102
benzene;heptane;hexane;toluene
CID 160959480
benzylbenzene;ethane;methanamine
CID 54117827
butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene
CID 157406316
butane;3,3-diethylpentane;3,3-dimethylpentane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1,3-xylene
CID 163798008
3-methylpentan-3-amine;toluene
CID 174527967

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene?
The IUPAC name of benzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene (CID 163926518) is benzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene.
What is the SMILES notation for benzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene?
The canonical SMILES for benzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene is C.C.CC.CC.CC.CC.CCC(C)(C)CC.CCC(C)(CC)CC.CCC(CC)(CC)CC.CCCCC.Cc1ccccc1.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene?
The InChIKey is REYKMTBVSGENDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C9H20.C8H18.C7H8.C7H16.C5H12.4C2H6.2CH4/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-5-9(6-2,7-3)8-4;1-5-8(4,6-2)7-3;1-7-5-3-2-4-6-7;1-5-7(3,4)6-2;1-3-5-4-2;4*1-2;;/h1-10H,11H2;5-8H2,1-4H3;5-7H2,1-4H3;2-6H,1H3;5-6H2,1-4H3;3-5H2,1-2H3;4*1-2H3;2*1H4.
What are the key properties of benzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene?
benzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene has a molecular weight of 827.59 g/mol, XLogP of 22.51, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;3,3-diethylpentane;3,3-dimethylpentane;ethane;3-ethyl-3-methylpentane;methane;pentane;toluene is sourced from PubChem (CID 163926518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).