ethane;non-1-ynylbenzene

C17H26 — CID 143616673

IUPACethane;non-1-ynylbenzene
SMILESCC.CCCCCCCC#Cc1ccccc1
InChIInChI=1S/C15H20.C2H6/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15;1-2/h8,10-11,13-14H,2-7H2,1H3;1-2H3
InChIKeyCPQJIVRRNPIIJS-UHFFFAOYSA-N
MW230.40 g/mol
LogP5.42
Rot. Bonds5

About ethane;non-1-ynylbenzene

ethane;non-1-ynylbenzene (PubChem CID 143616673) has the molecular formula C17H26 and a molecular weight of 230.40 g/mol. Its IUPAC name is ethane;non-1-ynylbenzene.

Molecular Properties

Compound Nameethane;non-1-ynylbenzene
PubChem CID143616673
Molecular FormulaC17H26
Molecular Weight230.40 g/mol
Exact Mass230.20
IUPAC Nameethane;non-1-ynylbenzene
SMILESCC.CCCCCCCC#Cc1ccccc1
InChIInChI=1S/C15H20.C2H6/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15;1-2/h8,10-11,13-14H,2-7H2,1H3;1-2H3
InChIKeyCPQJIVRRNPIIJS-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.40
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tridec-1-ynylbenzene
CID 19991064
[(E)-dodec-3-en-1,5-diynyl]benzene
CID 11322329
1-hept-1-ynyl-4-phenoxybenzene
CID 146003733
6-bromohex-1-ynylbenzene
CID 10728550
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
deca-1,9-diynylbenzene
CID 86004260
12,12-dimethyltridec-1-ynylbenzene
CID 151442672
1-bromo-3-non-1-ynylbenzene
CID 155367802
3-pentylundeca-1,4-diynylbenzene
CID 164898944
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476

Frequently Asked Questions

What is the IUPAC name of ethane;non-1-ynylbenzene?
The IUPAC name of ethane;non-1-ynylbenzene (CID 143616673) is ethane;non-1-ynylbenzene.
What is the SMILES notation for ethane;non-1-ynylbenzene?
The canonical SMILES for ethane;non-1-ynylbenzene is CC.CCCCCCCC#Cc1ccccc1.
What is the InChIKey of ethane;non-1-ynylbenzene?
The InChIKey is CPQJIVRRNPIIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20.C2H6/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15;1-2/h8,10-11,13-14H,2-7H2,1H3;1-2H3.
What are the key properties of ethane;non-1-ynylbenzene?
ethane;non-1-ynylbenzene has a molecular weight of 230.40 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;non-1-ynylbenzene is sourced from PubChem (CID 143616673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).