1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene

C22H32 — CID 18177948

IUPAC1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene
SMILESC#CC(CCCCC)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H32/c1-7-9-10-11-17(8-2)18-12-13-19-20(16-18)22(5,6)15-14-21(19,3)4/h2,12-13,16-17H,7,9-11,14-15H2,1,3-6H3
InChIKeyXFJVQLCKTILVGW-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.33
Rot. Bonds5

About 1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene

1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene (PubChem CID 18177948) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene.

Molecular Properties

Compound Name1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene
PubChem CID18177948
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene
SMILESC#CC(CCCCC)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H32/c1-7-9-10-11-17(8-2)18-12-13-19-20(16-18)22(5,6)15-14-21(19,3)4/h2,12-13,16-17H,7,9-11,14-15H2,1,3-6H3
InChIKeyXFJVQLCKTILVGW-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pentan-1-amine
CID 116525818
1-oct-1-yn-3-yl-4-propan-2-ylbenzene
CID 173045968
6-hexyl-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 23002530
2-methylsulfonyl-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanol
CID 116525905
4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pentanoic acid
CID 116525810
2,3-dimethyl-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butan-1-ol
CID 116525912
3,3-dimethyl-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butan-1-amine
CID 116525828
(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol
CID 129388058
(1S)-N-ethyl-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanesulfonamide
CID 97177607
1,1,4,4-tetramethyl-6-(2-methylpropyl)-2,3-dihydronaphthalene
CID 59409873
(2R)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetic acid
CID 11184593
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine
CID 107293547

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene?
The IUPAC name of 1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene (CID 18177948) is 1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene.
What is the SMILES notation for 1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene?
The canonical SMILES for 1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene is C#CC(CCCCC)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene?
The InChIKey is XFJVQLCKTILVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32/c1-7-9-10-11-17(8-2)18-12-13-19-20(16-18)22(5,6)15-14-21(19,3)4/h2,12-13,16-17H,7,9-11,14-15H2,1,3-6H3.
What are the key properties of 1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene?
1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene has a molecular weight of 296.50 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene is sourced from PubChem (CID 18177948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).