1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene

C22H24 — CID 169050200

IUPAC1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene
SMILESCC(C)(C)C#Cc1cccc2cccc(C#CC(C)(C)C)c12
InChIInChI=1S/C22H24/c1-21(2,3)15-13-18-11-7-9-17-10-8-12-19(20(17)18)14-16-22(4,5)6/h7-12H,1-6H3
InChIKeySQEAMSPEVUUKOT-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.64
Rot. Bonds

About 1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene

1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene (PubChem CID 169050200) has the molecular formula C22H24 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene.

Molecular Properties

Compound Name1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene
PubChem CID169050200
Molecular FormulaC22H24
Molecular Weight288.43 g/mol
Exact Mass288.19
IUPAC Name1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene
SMILESCC(C)(C)C#Cc1cccc2cccc(C#CC(C)(C)C)c12
InChIInChI=1S/C22H24/c1-21(2,3)15-13-18-11-7-9-17-10-8-12-19(20(17)18)14-16-22(4,5)6/h7-12H,1-6H3
InChIKeySQEAMSPEVUUKOT-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene?
The IUPAC name of 1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene (CID 169050200) is 1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene.
What is the SMILES notation for 1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene?
The canonical SMILES for 1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene is CC(C)(C)C#Cc1cccc2cccc(C#CC(C)(C)C)c12.
What is the InChIKey of 1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene?
The InChIKey is SQEAMSPEVUUKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24/c1-21(2,3)15-13-18-11-7-9-17-10-8-12-19(20(17)18)14-16-22(4,5)6/h7-12H,1-6H3.
What are the key properties of 1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene?
1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene has a molecular weight of 288.43 g/mol, XLogP of 5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene is sourced from PubChem (CID 169050200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).