1,2,3,4-tetramethyl-5-oct-7-ynylbenzene

C18H26 — CID 123413778

IUPAC1,2,3,4-tetramethyl-5-oct-7-ynylbenzene
SMILESC#CCCCCCCc1cc(C)c(C)c(C)c1C
InChIInChI=1S/C18H26/c1-6-7-8-9-10-11-12-18-13-14(2)15(3)16(4)17(18)5/h1,13H,7-12H2,2-5H3
InChIKeyAJCHZOUHFJTBST-UHFFFAOYSA-N
MW242.41 g/mol
LogP5.05
Rot. Bonds6

About 1,2,3,4-tetramethyl-5-oct-7-ynylbenzene

1,2,3,4-tetramethyl-5-oct-7-ynylbenzene (PubChem CID 123413778) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1,2,3,4-tetramethyl-5-oct-7-ynylbenzene.

Molecular Properties

Compound Name1,2,3,4-tetramethyl-5-oct-7-ynylbenzene
PubChem CID123413778
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name1,2,3,4-tetramethyl-5-oct-7-ynylbenzene
SMILESC#CCCCCCCc1cc(C)c(C)c(C)c1C
InChIInChI=1S/C18H26/c1-6-7-8-9-10-11-12-18-13-14(2)15(3)16(4)17(18)5/h1,13H,7-12H2,2-5H3
InChIKeyAJCHZOUHFJTBST-UHFFFAOYSA-N
XLogP5.05
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 ≤ 55.05
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-but-3-ynyl-2,3,4,5-tetramethylbenzene
CID 173045911
1-hex-5-ynyl-2,3,5-trimethylbenzene
CID 91149664
1-decyl-2,3,4,5-tetramethylbenzene
CID 150356555
1,2,3,4-tetramethyl-5-[2-(2,3,4,5-tetramethylphenyl)ethyl]benzene
CID 19828908
1,2,3-trimethyl-5-pent-4-ynylbenzene
CID 91517230
1-hex-5-ynyl-4-methoxy-2-methylbenzene
CID 86231947
1,2,3,4-tetramethyl-5-pent-4-enylbenzene
CID 91583906
4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene
CID 174103758
trideca-1,12-diyne
CID 13119526
heptatriaconta-1,36-diyne
CID 58527209
1-but-3-enyl-2,3,4,5-tetramethylbenzene
CID 91804651
1,3-dimethoxy-5-non-8-ynylbenzene
CID 10978220

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetramethyl-5-oct-7-ynylbenzene?
The IUPAC name of 1,2,3,4-tetramethyl-5-oct-7-ynylbenzene (CID 123413778) is 1,2,3,4-tetramethyl-5-oct-7-ynylbenzene.
What is the SMILES notation for 1,2,3,4-tetramethyl-5-oct-7-ynylbenzene?
The canonical SMILES for 1,2,3,4-tetramethyl-5-oct-7-ynylbenzene is C#CCCCCCCc1cc(C)c(C)c(C)c1C.
What is the InChIKey of 1,2,3,4-tetramethyl-5-oct-7-ynylbenzene?
The InChIKey is AJCHZOUHFJTBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26/c1-6-7-8-9-10-11-12-18-13-14(2)15(3)16(4)17(18)5/h1,13H,7-12H2,2-5H3.
What are the key properties of 1,2,3,4-tetramethyl-5-oct-7-ynylbenzene?
1,2,3,4-tetramethyl-5-oct-7-ynylbenzene has a molecular weight of 242.41 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetramethyl-5-oct-7-ynylbenzene is sourced from PubChem (CID 123413778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).