ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene

C17H26 — CID 143798052

IUPACethane;2,5,5-trimethylhex-3-yn-2-ylbenzene
SMILESCC.CC(C)(C)C#CC(C)(C)c1ccccc1
InChIInChI=1S/C15H20.C2H6/c1-14(2,3)11-12-15(4,5)13-9-7-6-8-10-13;1-2/h6-10H,1-5H3;1-2H3
InChIKeySWBNVYXFCQGZBZ-UHFFFAOYSA-N
MW230.40 g/mol
LogP5.04
Rot. Bonds1

About ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene

ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene (PubChem CID 143798052) has the molecular formula C17H26 and a molecular weight of 230.40 g/mol. Its IUPAC name is ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene.

Molecular Properties

Compound Nameethane;2,5,5-trimethylhex-3-yn-2-ylbenzene
PubChem CID143798052
Molecular FormulaC17H26
Molecular Weight230.40 g/mol
Exact Mass230.20
IUPAC Nameethane;2,5,5-trimethylhex-3-yn-2-ylbenzene
SMILESCC.CC(C)(C)C#CC(C)(C)c1ccccc1
InChIInChI=1S/C15H20.C2H6/c1-14(2,3)11-12-15(4,5)13-9-7-6-8-10-13;1-2/h6-10H,1-5H3;1-2H3
InChIKeySWBNVYXFCQGZBZ-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene?
The IUPAC name of ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene (CID 143798052) is ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene.
What is the SMILES notation for ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene?
The canonical SMILES for ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene is CC.CC(C)(C)C#CC(C)(C)c1ccccc1.
What is the InChIKey of ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene?
The InChIKey is SWBNVYXFCQGZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20.C2H6/c1-14(2,3)11-12-15(4,5)13-9-7-6-8-10-13;1-2/h6-10H,1-5H3;1-2H3.
What are the key properties of ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene?
ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene has a molecular weight of 230.40 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene is sourced from PubChem (CID 143798052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).