4-ethynyl-1,2-di(nonoxy)benzene

C26H42O2 — CID 15534924

IUPAC4-ethynyl-1,2-di(nonoxy)benzene
SMILESC#Cc1ccc(OCCCCCCCCC)c(OCCCCCCCCC)c1
InChIInChI=1S/C26H42O2/c1-4-7-9-11-13-15-17-21-27-25-20-19-24(6-3)23-26(25)28-22-18-16-14-12-10-8-5-2/h3,19-20,23H,4-5,7-18,21-22H2,1-2H3
InChIKeyJNIIDQQWPMRZBL-UHFFFAOYSA-N
MW386.62 g/mol
LogP7.93
Rot. Bonds18

About 4-ethynyl-1,2-di(nonoxy)benzene

4-ethynyl-1,2-di(nonoxy)benzene (PubChem CID 15534924) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 4-ethynyl-1,2-di(nonoxy)benzene.

Molecular Properties

Compound Name4-ethynyl-1,2-di(nonoxy)benzene
PubChem CID15534924
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name4-ethynyl-1,2-di(nonoxy)benzene
SMILESC#Cc1ccc(OCCCCCCCCC)c(OCCCCCCCCC)c1
InChIInChI=1S/C26H42O2/c1-4-7-9-11-13-15-17-21-27-25-20-19-24(6-3)23-26(25)28-22-18-16-14-12-10-8-5-2/h3,19-20,23H,4-5,7-18,21-22H2,1-2H3
InChIKeyJNIIDQQWPMRZBL-UHFFFAOYSA-N
XLogP7.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 132509384
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
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CID 122400688
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
1,2,4,5-tetrakis-decoxybenzene
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4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate
CID 141224319
2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene
CID 11655552
1,4,5,8-tetrahexoxyanthracene
CID 101142141
5-ethynyl-N-[5-[(5-ethynyl-2-octoxybenzoyl)amino]-2,4-dimethoxyphenyl]-2-octoxybenzamide
CID 101351649
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,2-di(nonoxy)benzene?
The IUPAC name of 4-ethynyl-1,2-di(nonoxy)benzene (CID 15534924) is 4-ethynyl-1,2-di(nonoxy)benzene.
What is the SMILES notation for 4-ethynyl-1,2-di(nonoxy)benzene?
The canonical SMILES for 4-ethynyl-1,2-di(nonoxy)benzene is C#Cc1ccc(OCCCCCCCCC)c(OCCCCCCCCC)c1.
What is the InChIKey of 4-ethynyl-1,2-di(nonoxy)benzene?
The InChIKey is JNIIDQQWPMRZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O2/c1-4-7-9-11-13-15-17-21-27-25-20-19-24(6-3)23-26(25)28-22-18-16-14-12-10-8-5-2/h3,19-20,23H,4-5,7-18,21-22H2,1-2H3.
What are the key properties of 4-ethynyl-1,2-di(nonoxy)benzene?
4-ethynyl-1,2-di(nonoxy)benzene has a molecular weight of 386.62 g/mol, XLogP of 7.93, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,2-di(nonoxy)benzene is sourced from PubChem (CID 15534924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).