ethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene

C23H50 — CID 91361555

IUPACethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene
SMILESCC.CC1C=CC(C)C1(C)C.CCC(C)CC.CCCCCC
InChIInChI=1S/C9H16.2C6H14.C2H6/c1-7-5-6-8(2)9(7,3)4;1-4-6(3)5-2;1-3-5-6-4-2;1-2/h5-8H,1-4H3;6H,4-5H2,1-3H3;3-6H2,1-2H3;1-2H3
InChIKeyWPHBBERBYWJKDB-UHFFFAOYSA-N
MW326.65 g/mol
LogP8.91
Rot. Bonds5

About ethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene

ethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene (PubChem CID 91361555) has the molecular formula C23H50 and a molecular weight of 326.65 g/mol. Its IUPAC name is ethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene.

Molecular Properties

Compound Nameethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene
PubChem CID91361555
Molecular FormulaC23H50
Molecular Weight326.65 g/mol
Exact Mass326.39
IUPAC Nameethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene
SMILESCC.CC1C=CC(C)C1(C)C.CCC(C)CC.CCCCCC
InChIInChI=1S/C9H16.2C6H14.C2H6/c1-7-5-6-8(2)9(7,3)4;1-4-6(3)5-2;1-3-5-6-4-2;1-2/h5-8H,1-4H3;6H,4-5H2,1-3H3;3-6H2,1-2H3;1-2H3
InChIKeyWPHBBERBYWJKDB-UHFFFAOYSA-N
XLogP8.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.65
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methylpentane
CID 91147782
ethane;hexane;2-methylpropane
CID 143834457
butane;bis(3-methylpentane);7-methyltridecane
CID 158827048
hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyloctadecane
CID 98094048
2,4-dimethylhexane;hexane
CID 174686373
3-methylheptane;octane
CID 144782281
3-methyldodecane
CID 28469
3-methylhexane;3-methylpentane;pentane
CID 158601477
(3R)-3-methyltetracosane
CID 162842417
1,4-dimethylcyclohexane;3-methylpentane;propane
CID 91316763

Frequently Asked Questions

What is the IUPAC name of ethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene?
The IUPAC name of ethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene (CID 91361555) is ethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene.
What is the SMILES notation for ethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene?
The canonical SMILES for ethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene is CC.CC1C=CC(C)C1(C)C.CCC(C)CC.CCCCCC.
What is the InChIKey of ethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene?
The InChIKey is WPHBBERBYWJKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.2C6H14.C2H6/c1-7-5-6-8(2)9(7,3)4;1-4-6(3)5-2;1-3-5-6-4-2;1-2/h5-8H,1-4H3;6H,4-5H2,1-3H3;3-6H2,1-2H3;1-2H3.
What are the key properties of ethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene?
ethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene has a molecular weight of 326.65 g/mol, XLogP of 8.91, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexane;3-methylpentane;3,4,4,5-tetramethylcyclopentene is sourced from PubChem (CID 91361555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).