1-non-1-ynyl-4-propan-2-ylbenzene

C18H26 — CID 146003569

IUPAC1-non-1-ynyl-4-propan-2-ylbenzene
SMILESCCCCCCCC#Cc1ccc(C(C)C)cc1
InChIInChI=1S/C18H26/c1-4-5-6-7-8-9-10-11-17-12-14-18(15-13-17)16(2)3/h12-16H,4-9H2,1-3H3
InChIKeyQYQBVZQINBJCLK-UHFFFAOYSA-N
MW242.41 g/mol
LogP5.52
Rot. Bonds6

About 1-non-1-ynyl-4-propan-2-ylbenzene

1-non-1-ynyl-4-propan-2-ylbenzene (PubChem CID 146003569) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-non-1-ynyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-non-1-ynyl-4-propan-2-ylbenzene
PubChem CID146003569
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name1-non-1-ynyl-4-propan-2-ylbenzene
SMILESCCCCCCCC#Cc1ccc(C(C)C)cc1
InChIInChI=1S/C18H26/c1-4-5-6-7-8-9-10-11-17-12-14-18(15-13-17)16(2)3/h12-16H,4-9H2,1-3H3
InChIKeyQYQBVZQINBJCLK-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.41
LogP ≤ 55.52
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

1-chloro-4-dodec-1-ynylbenzene
CID 146003040
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-oct-1-ynoxy-4-propan-2-ylbenzene
CID 135069050
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
4-hex-1-ynylaniline
CID 11845914
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
2-chloro-4-dodec-1-ynyl-1-methylbenzene
CID 146002939
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
CID 146002768
2-oct-1-ynyl-4-propan-2-ylpyridine
CID 102340215
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285

Frequently Asked Questions

What is the IUPAC name of 1-non-1-ynyl-4-propan-2-ylbenzene?
The IUPAC name of 1-non-1-ynyl-4-propan-2-ylbenzene (CID 146003569) is 1-non-1-ynyl-4-propan-2-ylbenzene.
What is the SMILES notation for 1-non-1-ynyl-4-propan-2-ylbenzene?
The canonical SMILES for 1-non-1-ynyl-4-propan-2-ylbenzene is CCCCCCCC#Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-non-1-ynyl-4-propan-2-ylbenzene?
The InChIKey is QYQBVZQINBJCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26/c1-4-5-6-7-8-9-10-11-17-12-14-18(15-13-17)16(2)3/h12-16H,4-9H2,1-3H3.
What are the key properties of 1-non-1-ynyl-4-propan-2-ylbenzene?
1-non-1-ynyl-4-propan-2-ylbenzene has a molecular weight of 242.41 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-non-1-ynyl-4-propan-2-ylbenzene is sourced from PubChem (CID 146003569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).