1,2-bis(oct-1-ynyl)benzene

C22H30 — CID 11087701

IUPAC1,2-bis(oct-1-ynyl)benzene
SMILESCCCCCCC#Cc1ccccc1C#CCCCCCC
InChIInChI=1S/C22H30/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2/h15-16,19-20H,3-12H2,1-2H3
InChIKeyQDJWIVMNTSLHNV-UHFFFAOYSA-N
MW294.48 g/mol
LogP6.33
Rot. Bonds8

About 1,2-bis(oct-1-ynyl)benzene

1,2-bis(oct-1-ynyl)benzene (PubChem CID 11087701) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is 1,2-bis(oct-1-ynyl)benzene.

Molecular Properties

Compound Name1,2-bis(oct-1-ynyl)benzene
PubChem CID11087701
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name1,2-bis(oct-1-ynyl)benzene
SMILESCCCCCCC#Cc1ccccc1C#CCCCCCC
InChIInChI=1S/C22H30/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2/h15-16,19-20H,3-12H2,1-2H3
InChIKeyQDJWIVMNTSLHNV-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.33
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-tridec-1-ynylbenzene
CID 162401723
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
tridec-1-ynylbenzene
CID 19991064
1-isothiocyanato-2-oct-1-ynylbenzene
CID 102468421
1-dec-1-ynyl-2-isocyanatobenzene
CID 101208885
ethane;non-1-ynylbenzene
CID 143616673
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227
4-(2-oct-1-ynylphenyl)but-1-yn-1-ol
CID 70446792
1-(2-oct-1-ynylphenyl)cyclopropan-1-ol
CID 15310774
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791
3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054
3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(oct-1-ynyl)benzene?
The IUPAC name of 1,2-bis(oct-1-ynyl)benzene (CID 11087701) is 1,2-bis(oct-1-ynyl)benzene.
What is the SMILES notation for 1,2-bis(oct-1-ynyl)benzene?
The canonical SMILES for 1,2-bis(oct-1-ynyl)benzene is CCCCCCC#Cc1ccccc1C#CCCCCCC.
What is the InChIKey of 1,2-bis(oct-1-ynyl)benzene?
The InChIKey is QDJWIVMNTSLHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2/h15-16,19-20H,3-12H2,1-2H3.
What are the key properties of 1,2-bis(oct-1-ynyl)benzene?
1,2-bis(oct-1-ynyl)benzene has a molecular weight of 294.48 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(oct-1-ynyl)benzene is sourced from PubChem (CID 11087701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).