4-hept-1-ynyl-1,2-dimethylbenzene

C15H20 — CID 146003285

IUPAC4-hept-1-ynyl-1,2-dimethylbenzene
SMILESCCCCCC#Cc1ccc(C)c(C)c1
InChIInChI=1S/C15H20/c1-4-5-6-7-8-9-15-11-10-13(2)14(3)12-15/h10-12H,4-7H2,1-3H3
InChIKeyBKQGOZQADZVEFX-UHFFFAOYSA-N
MW200.32 g/mol
LogP4.24
Rot. Bonds3

About 4-hept-1-ynyl-1,2-dimethylbenzene

4-hept-1-ynyl-1,2-dimethylbenzene (PubChem CID 146003285) has the molecular formula C15H20 and a molecular weight of 200.32 g/mol. Its IUPAC name is 4-hept-1-ynyl-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-hept-1-ynyl-1,2-dimethylbenzene
PubChem CID146003285
Molecular FormulaC15H20
Molecular Weight200.32 g/mol
Exact Mass200.16
IUPAC Name4-hept-1-ynyl-1,2-dimethylbenzene
SMILESCCCCCC#Cc1ccc(C)c(C)c1
InChIInChI=1S/C15H20/c1-4-5-6-7-8-9-15-11-10-13(2)14(3)12-15/h10-12H,4-7H2,1-3H3
InChIKeyBKQGOZQADZVEFX-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 54.24
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-fluoro-2-methyl-4-non-1-ynylbenzene
CID 146003504
2-chloro-4-dodec-1-ynyl-1-methylbenzene
CID 146002939
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
1,2,4-trimethyl-5-oct-1-ynylbenzene
CID 146003804
tridec-1-ynylbenzene
CID 19991064
2-chloro-1-methyl-4-pent-1-ynylbenzene
CID 130055675
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole
CID 59181287
1-bromo-3-non-1-ynylbenzene
CID 155367802
4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene
CID 63419387
ethane;non-1-ynylbenzene
CID 143616673

Frequently Asked Questions

What is the IUPAC name of 4-hept-1-ynyl-1,2-dimethylbenzene?
The IUPAC name of 4-hept-1-ynyl-1,2-dimethylbenzene (CID 146003285) is 4-hept-1-ynyl-1,2-dimethylbenzene.
What is the SMILES notation for 4-hept-1-ynyl-1,2-dimethylbenzene?
The canonical SMILES for 4-hept-1-ynyl-1,2-dimethylbenzene is CCCCCC#Cc1ccc(C)c(C)c1.
What is the InChIKey of 4-hept-1-ynyl-1,2-dimethylbenzene?
The InChIKey is BKQGOZQADZVEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20/c1-4-5-6-7-8-9-15-11-10-13(2)14(3)12-15/h10-12H,4-7H2,1-3H3.
What are the key properties of 4-hept-1-ynyl-1,2-dimethylbenzene?
4-hept-1-ynyl-1,2-dimethylbenzene has a molecular weight of 200.32 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-1-ynyl-1,2-dimethylbenzene is sourced from PubChem (CID 146003285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).