1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene

C26H34O2 — CID 86259576

IUPAC1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene
SMILESC=CCCOc1cc(OCCC=C)c(C#CCCCC)cc1C#CCCCC
InChIInChI=1S/C26H34O2/c1-5-9-13-15-17-23-21-24(18-16-14-10-6-2)26(28-20-12-8-4)22-25(23)27-19-11-7-3/h7-8,21-22H,3-6,9-14,19-20H2,1-2H3
InChIKeyMHRPOHQDQSSMNC-UHFFFAOYSA-N
MW378.56 g/mol
LogP6.68
Rot. Bonds12

About 1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene

1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene (PubChem CID 86259576) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene.

Molecular Properties

Compound Name1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene
PubChem CID86259576
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene
SMILESC=CCCOc1cc(OCCC=C)c(C#CCCCC)cc1C#CCCCC
InChIInChI=1S/C26H34O2/c1-5-9-13-15-17-23-21-24(18-16-14-10-6-2)26(28-20-12-8-4)22-25(23)27-19-11-7-3/h7-8,21-22H,3-6,9-14,19-20H2,1-2H3
InChIKeyMHRPOHQDQSSMNC-UHFFFAOYSA-N
XLogP6.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-6-hex-1-ynyl-5-prop-2-enoxy-3-prop-2-enyl-1-benzofuran
CID 23727548
2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene
CID 10485782
1-(2-but-3-enoxyphenyl)ethenyl-tributylstannane
CID 71653860
2-(4-chlorobut-1-ynyl)-1-heptoxy-4-methylbenzene
CID 60800464
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599
1-[3-[5-(3-piperidin-1-ylprop-1-ynyl)-2,4-dipropoxyphenyl]prop-2-ynyl]piperidine
CID 2246305
4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile
CID 10591528
2-but-3-enoxy-5-methylbenzonitrile
CID 107928129
2-but-3-enoxy-4-octoxybenzoic acid
CID 19426217
3-but-3-enoxy-4-pentylbenzoic acid
CID 118480291
2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751
4-hex-1-ynyl-3-methoxybenzoic acid
CID 68567849

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene?
The IUPAC name of 1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene (CID 86259576) is 1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene.
What is the SMILES notation for 1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene?
The canonical SMILES for 1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene is C=CCCOc1cc(OCCC=C)c(C#CCCCC)cc1C#CCCCC.
What is the InChIKey of 1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene?
The InChIKey is MHRPOHQDQSSMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-5-9-13-15-17-23-21-24(18-16-14-10-6-2)26(28-20-12-8-4)22-25(23)27-19-11-7-3/h7-8,21-22H,3-6,9-14,19-20H2,1-2H3.
What are the key properties of 1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene?
1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene has a molecular weight of 378.56 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(but-3-enoxy)-2,4-bis(hex-1-ynyl)benzene is sourced from PubChem (CID 86259576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).