ethane;3-ethyl-3-methylpentane;methane;1,4-xylene

C22H50 — CID 158034603

IUPACethane;3-ethyl-3-methylpentane;methane;1,4-xylene
SMILESC.C.C.C.CC.CCC(C)(CC)CC.Cc1ccc(C)cc1
InChIInChI=1S/C8H10.C8H18.C2H6.4CH4/c1-7-3-5-8(2)6-4-7;1-5-8(4,6-2)7-3;1-2;;;;/h3-6H,1-2H3;5-7H2,1-4H3;1-2H3;4*1H4
InChIKeyFHPBXCINZAYFQC-UHFFFAOYSA-N
MW314.64 g/mol
LogP9.10
Rot. Bonds3

About ethane;3-ethyl-3-methylpentane;methane;1,4-xylene

ethane;3-ethyl-3-methylpentane;methane;1,4-xylene (PubChem CID 158034603) has the molecular formula C22H50 and a molecular weight of 314.64 g/mol. Its IUPAC name is ethane;3-ethyl-3-methylpentane;methane;1,4-xylene.

Molecular Properties

Compound Nameethane;3-ethyl-3-methylpentane;methane;1,4-xylene
PubChem CID158034603
Molecular FormulaC22H50
Molecular Weight314.64 g/mol
Exact Mass314.39
IUPAC Nameethane;3-ethyl-3-methylpentane;methane;1,4-xylene
SMILESC.C.C.C.CC.CCC(C)(CC)CC.Cc1ccc(C)cc1
InChIInChI=1S/C8H10.C8H18.C2H6.4CH4/c1-7-3-5-8(2)6-4-7;1-5-8(4,6-2)7-3;1-2;;;;/h3-6H,1-2H3;5-7H2,1-4H3;1-2H3;4*1H4
InChIKeyFHPBXCINZAYFQC-UHFFFAOYSA-N
XLogP9.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.64
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Toluene
CID 1140
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
P-Xylene
CID 7809
P-Cymene
CID 7463
Butylbenzene
CID 7705
1-Ethenyl-4-methylbenzene
CID 12161
Pentylbenzene
CID 10864
Propylbenzene
CID 7668
Tert-Butylbenzene
CID 7366
4-tert-Butyltoluene
CID 7390

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-3-methylpentane;methane;1,4-xylene?
The IUPAC name of ethane;3-ethyl-3-methylpentane;methane;1,4-xylene (CID 158034603) is ethane;3-ethyl-3-methylpentane;methane;1,4-xylene.
What is the SMILES notation for ethane;3-ethyl-3-methylpentane;methane;1,4-xylene?
The canonical SMILES for ethane;3-ethyl-3-methylpentane;methane;1,4-xylene is C.C.C.C.CC.CCC(C)(CC)CC.Cc1ccc(C)cc1.
What is the InChIKey of ethane;3-ethyl-3-methylpentane;methane;1,4-xylene?
The InChIKey is FHPBXCINZAYFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C8H18.C2H6.4CH4/c1-7-3-5-8(2)6-4-7;1-5-8(4,6-2)7-3;1-2;;;;/h3-6H,1-2H3;5-7H2,1-4H3;1-2H3;4*1H4.
What are the key properties of ethane;3-ethyl-3-methylpentane;methane;1,4-xylene?
ethane;3-ethyl-3-methylpentane;methane;1,4-xylene has a molecular weight of 314.64 g/mol, XLogP of 9.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-3-methylpentane;methane;1,4-xylene is sourced from PubChem (CID 158034603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).