1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene

C22H22 — CID 57056733

IUPAC1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene
SMILESC#Cc1ccc(C(CC)(CCC)c2ccc(C#C)cc2)cc1
InChIInChI=1S/C22H22/c1-5-17-22(8-4,20-13-9-18(6-2)10-14-20)21-15-11-19(7-3)12-16-21/h2-3,9-16H,5,8,17H2,1,4H3
InChIKeyHVMARTHRCWLJOU-UHFFFAOYSA-N
MW286.42 g/mol
LogP5.15
Rot. Bonds5

About 1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene

1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene (PubChem CID 57056733) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene.

Molecular Properties

Compound Name1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene
PubChem CID57056733
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene
SMILESC#Cc1ccc(C(CC)(CCC)c2ccc(C#C)cc2)cc1
InChIInChI=1S/C22H22/c1-5-17-22(8-4,20-13-9-18(6-2)10-14-20)21-15-11-19(7-3)12-16-21/h2-3,9-16H,5,8,17H2,1,4H3
InChIKeyHVMARTHRCWLJOU-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.15
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-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene?
The IUPAC name of 1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene (CID 57056733) is 1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene.
What is the SMILES notation for 1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene?
The canonical SMILES for 1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene is C#Cc1ccc(C(CC)(CCC)c2ccc(C#C)cc2)cc1.
What is the InChIKey of 1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene?
The InChIKey is HVMARTHRCWLJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22/c1-5-17-22(8-4,20-13-9-18(6-2)10-14-20)21-15-11-19(7-3)12-16-21/h2-3,9-16H,5,8,17H2,1,4H3.
What are the key properties of 1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene?
1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene has a molecular weight of 286.42 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-[3-(4-ethynylphenyl)hexan-3-yl]benzene is sourced from PubChem (CID 57056733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).