ethane;tris(methylcyclohexane);octane

C35H78 — CID 142912940

IUPACethane;tris(methylcyclohexane);octane
SMILESCC.CC.CC.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCCCCCCC
InChIInChI=1S/C8H18.3C7H14.3C2H6/c1-3-5-7-8-6-4-2;3*1-7-5-3-2-4-6-7;3*1-2/h3-8H2,1-2H3;3*7H,2-6H2,1H3;3*1-2H3
InChIKeyYTWAGBQRDIWXMY-UHFFFAOYSA-N
MW499.01 g/mol
LogP14.21
Rot. Bonds5

About ethane;tris(methylcyclohexane);octane

ethane;tris(methylcyclohexane);octane (PubChem CID 142912940) has the molecular formula C35H78 and a molecular weight of 499.01 g/mol. Its IUPAC name is ethane;tris(methylcyclohexane);octane.

Molecular Properties

Compound Nameethane;tris(methylcyclohexane);octane
PubChem CID142912940
Molecular FormulaC35H78
Molecular Weight499.01 g/mol
Exact Mass498.61
IUPAC Nameethane;tris(methylcyclohexane);octane
SMILESCC.CC.CC.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCCCCCCC
InChIInChI=1S/C8H18.3C7H14.3C2H6/c1-3-5-7-8-6-4-2;3*1-7-5-3-2-4-6-7;3*1-2/h3-8H2,1-2H3;3*7H,2-6H2,1H3;3*1-2H3
InChIKeyYTWAGBQRDIWXMY-UHFFFAOYSA-N
XLogP14.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 514.21
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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Frequently Asked Questions

What is the IUPAC name of ethane;tris(methylcyclohexane);octane?
The IUPAC name of ethane;tris(methylcyclohexane);octane (CID 142912940) is ethane;tris(methylcyclohexane);octane.
What is the SMILES notation for ethane;tris(methylcyclohexane);octane?
The canonical SMILES for ethane;tris(methylcyclohexane);octane is CC.CC.CC.CC1CCCCC1.CC1CCCCC1.CC1CCCCC1.CCCCCCCC.
What is the InChIKey of ethane;tris(methylcyclohexane);octane?
The InChIKey is YTWAGBQRDIWXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.3C7H14.3C2H6/c1-3-5-7-8-6-4-2;3*1-7-5-3-2-4-6-7;3*1-2/h3-8H2,1-2H3;3*7H,2-6H2,1H3;3*1-2H3.
What are the key properties of ethane;tris(methylcyclohexane);octane?
ethane;tris(methylcyclohexane);octane has a molecular weight of 499.01 g/mol, XLogP of 14.21, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tris(methylcyclohexane);octane is sourced from PubChem (CID 142912940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).