1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene

C28H42 — CID 94865694

IUPAC1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene
SMILESCC#Cc1cc(C[C@H](CC)CCCC)c(C#CC)cc1C[C@H](CC)CCCC
InChIInChI=1S/C28H42/c1-7-13-17-23(11-5)19-27-21-26(16-10-4)28(22-25(27)15-9-3)20-24(12-6)18-14-8-2/h21-24H,7-8,11-14,17-20H2,1-6H3/t23-,24-/m1/s1
InChIKeyCWDFKLNDSGZYPM-DNQXCXABSA-N
MW378.64 g/mol
LogP7.95
Rot. Bonds12

About 1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene

1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene (PubChem CID 94865694) has the molecular formula C28H42 and a molecular weight of 378.64 g/mol. Its IUPAC name is 1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene.

Molecular Properties

Compound Name1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene
PubChem CID94865694
Molecular FormulaC28H42
Molecular Weight378.64 g/mol
Exact Mass378.33
IUPAC Name1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene
SMILESCC#Cc1cc(C[C@H](CC)CCCC)c(C#CC)cc1C[C@H](CC)CCCC
InChIInChI=1S/C28H42/c1-7-13-17-23(11-5)19-27-21-26(16-10-4)28(22-25(27)15-9-3)20-24(12-6)18-14-8-2/h21-24H,7-8,11-14,17-20H2,1-6H3/t23-,24-/m1/s1
InChIKeyCWDFKLNDSGZYPM-DNQXCXABSA-N
XLogP7.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene
CID 101111416
2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane
CID 132918194
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
2-(2-ethylhexyl)benzene-1,4-diamine
CID 151075320
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene
CID 89120471
1-(2-ethylhexyl)-2,4-difluorobenzene;titanium
CID 174433926
4-(2-ethylhexyl)benzene-1,2,3-triol
CID 58275156
2-(2-ethylhexyl)-4-[4-(4-hydroxyphenyl)phenyl]phenol
CID 68964957
1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
1,2,3,4-tetrakis(2-ethylhexyl)-5-phenylbenzene
CID 173144517
2-[2-(2-ethylhexyl)phenyl]oxirane
CID 174317982

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene?
The IUPAC name of 1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene (CID 94865694) is 1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene.
What is the SMILES notation for 1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene?
The canonical SMILES for 1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene is CC#Cc1cc(C[C@H](CC)CCCC)c(C#CC)cc1C[C@H](CC)CCCC.
What is the InChIKey of 1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene?
The InChIKey is CWDFKLNDSGZYPM-DNQXCXABSA-N. The full InChI is InChI=1S/C28H42/c1-7-13-17-23(11-5)19-27-21-26(16-10-4)28(22-25(27)15-9-3)20-24(12-6)18-14-8-2/h21-24H,7-8,11-14,17-20H2,1-6H3/t23-,24-/m1/s1.
What are the key properties of 1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene?
1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene has a molecular weight of 378.64 g/mol, XLogP of 7.95, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene is sourced from PubChem (CID 94865694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).