2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene

C18H26O2 — CID 173221202

IUPAC2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene
SMILESC#Cc1cc(OC[C@@H](C)CC)ccc1OC[C@@H](C)CC
InChIInChI=1S/C18H26O2/c1-6-14(4)12-19-17-9-10-18(16(8-3)11-17)20-13-15(5)7-2/h3,9-11,14-15H,6-7,12-13H2,1-2,4-5H3/t14-,15-/m0/s1
InChIKeyLGUIVPBKWFYFJV-GJZGRUSLSA-N
MW274.40 g/mol
LogP4.52
Rot. Bonds8

About 2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene

2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene (PubChem CID 173221202) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene.

Molecular Properties

Compound Name2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene
PubChem CID173221202
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene
SMILESC#Cc1cc(OC[C@@H](C)CC)ccc1OC[C@@H](C)CC
InChIInChI=1S/C18H26O2/c1-6-14(4)12-19-17-9-10-18(16(8-3)11-17)20-13-15(5)7-2/h3,9-11,14-15H,6-7,12-13H2,1-2,4-5H3/t14-,15-/m0/s1
InChIKeyLGUIVPBKWFYFJV-GJZGRUSLSA-N
XLogP4.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene
CID 102237958
2-chloro-4-(2-methylbutoxy)benzonitrile
CID 102674615
5-methoxy-2-(2-methylbutoxy)aniline
CID 62103254
4-[(2S)-2-methylbutoxy]phenol
CID 1490310
2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene
CID 157049200
1-chloro-3-(2-methylbutoxy)benzene
CID 64764370
[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid
CID 83141077
4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol
CID 83135257
[4-(2-methylbutoxy)phenyl]methanamine
CID 62105657
2-[4,6-bis[2-hydroxy-4-(2-methylbutoxy)phenyl]-1,3,5-triazin-2-yl]-5-(2-methylbutoxy)phenol
CID 135611720
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
(1S)-1-[2-fluoro-4-(2-methylbutoxy)phenyl]ethanamine
CID 107718803

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene?
The IUPAC name of 2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene (CID 173221202) is 2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene.
What is the SMILES notation for 2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene?
The canonical SMILES for 2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene is C#Cc1cc(OC[C@@H](C)CC)ccc1OC[C@@H](C)CC.
What is the InChIKey of 2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene?
The InChIKey is LGUIVPBKWFYFJV-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26O2/c1-6-14(4)12-19-17-9-10-18(16(8-3)11-17)20-13-15(5)7-2/h3,9-11,14-15H,6-7,12-13H2,1-2,4-5H3/t14-,15-/m0/s1.
What are the key properties of 2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene?
2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene has a molecular weight of 274.40 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene is sourced from PubChem (CID 173221202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).