cumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene

C55H96 — CID 161102420

IUPACcumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene
SMILESCC(C)C(C)C.CC(C)c1ccccc1.CCC(C)CC.CCCC(C)C.CCCCC.CCCCCC.Cc1ccccc1.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C9H12.C7H8.4C6H14.C5H12/c1-2-6-10-8-4-3-7-9(10)5-1;1-8(2)9-6-4-3-5-7-9;1-7-5-3-2-4-6-7;1-5(2)6(3)4;1-4-5-6(2)3;1-4-6(3)5-2;1-3-5-6-4-2;1-3-5-4-2/h1-8H;3-8H,1-2H3;2-6H,1H3;5-6H,1-4H3;2*6H,4-5H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3
InChIKeyUIPLKNHMQAEOPW-UHFFFAOYSA-N
MW757.37 g/mol
LogP19.61
Rot. Bonds11

About cumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene

cumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene (PubChem CID 161102420) has the molecular formula C55H96 and a molecular weight of 757.37 g/mol. Its IUPAC name is cumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene.

Molecular Properties

Compound Namecumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene
PubChem CID161102420
Molecular FormulaC55H96
Molecular Weight757.37 g/mol
Exact Mass756.75
IUPAC Namecumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene
SMILESCC(C)C(C)C.CC(C)c1ccccc1.CCC(C)CC.CCCC(C)C.CCCCC.CCCCCC.Cc1ccccc1.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C9H12.C7H8.4C6H14.C5H12/c1-2-6-10-8-4-3-7-9(10)5-1;1-8(2)9-6-4-3-5-7-9;1-7-5-3-2-4-6-7;1-5(2)6(3)4;1-4-5-6(2)3;1-4-6(3)5-2;1-3-5-6-4-2;1-3-5-4-2/h1-8H;3-8H,1-2H3;2-6H,1H3;5-6H,1-4H3;2*6H,4-5H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3
InChIKeyUIPLKNHMQAEOPW-UHFFFAOYSA-N
XLogP19.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.37
LogP ≤ 519.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 70146833
benzene;heptane;hexane;toluene
CID 160959480
pentane;toluene;dihydrochloride
CID 174930487
bis(heptane);toluene
CID 157306102
benzene;ethane;tris(3-ethyl-2-methylheptane);tris(2-methylundecane);naphthalene
CID 158074391
1-bromododecane;cumene
CID 174305646
benzene;2,3-dimethylbutane;2,6-dimethylheptane;ethane;methane;tetrakis(2-methylpropane);naphthalene;propane
CID 160639438
ethane;heptane;toluene
CID 145106448
decane;sulfane;toluene
CID 157105742
butane;2,2-dimethylpropane;ethane;heptane;methane;bis(2-methylbutane);2-methylpropane;pentane;propane;toluene
CID 157406316
butane;3-methyloctane;1,4-xylene
CID 144940276

Frequently Asked Questions

What is the IUPAC name of cumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene?
The IUPAC name of cumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene (CID 161102420) is cumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene.
What is the SMILES notation for cumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene?
The canonical SMILES for cumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene is CC(C)C(C)C.CC(C)c1ccccc1.CCC(C)CC.CCCC(C)C.CCCCC.CCCCCC.Cc1ccccc1.c1ccc2ccccc2c1.
What is the InChIKey of cumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene?
The InChIKey is UIPLKNHMQAEOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H12.C7H8.4C6H14.C5H12/c1-2-6-10-8-4-3-7-9(10)5-1;1-8(2)9-6-4-3-5-7-9;1-7-5-3-2-4-6-7;1-5(2)6(3)4;1-4-5-6(2)3;1-4-6(3)5-2;1-3-5-6-4-2;1-3-5-4-2/h1-8H;3-8H,1-2H3;2-6H,1H3;5-6H,1-4H3;2*6H,4-5H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3.
What are the key properties of cumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene?
cumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene has a molecular weight of 757.37 g/mol, XLogP of 19.61, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2,3-dimethylbutane;hexane;2-methylpentane;3-methylpentane;naphthalene;pentane;toluene is sourced from PubChem (CID 161102420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).