1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene

C36H52O2 — CID 101387982

IUPAC1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene
SMILESCCCCCCCCCCOc1ccc(C#C/C=C/c2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C36H52O2/c1-3-5-7-9-11-13-15-19-31-37-35-27-23-33(24-28-35)21-17-18-22-34-25-29-36(30-26-34)38-32-20-16-14-12-10-8-6-4-2/h17,21,23-30H,3-16,19-20,31-32H2,1-2H3/b21-17+
InChIKeyOHWCUJMQHCCVGD-HEHNFIMWSA-N
MW516.81 g/mol
LogP10.79
Rot. Bonds21

About 1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene

1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene (PubChem CID 101387982) has the molecular formula C36H52O2 and a molecular weight of 516.81 g/mol. Its IUPAC name is 1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene.

Molecular Properties

Compound Name1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene
PubChem CID101387982
Molecular FormulaC36H52O2
Molecular Weight516.81 g/mol
Exact Mass516.40
IUPAC Name1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene
SMILESCCCCCCCCCCOc1ccc(C#C/C=C/c2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C36H52O2/c1-3-5-7-9-11-13-15-19-31-37-35-27-23-33(24-28-35)21-17-18-22-34-25-29-36(30-26-34)38-32-20-16-14-12-10-8-6-4-2/h17,21,23-30H,3-16,19-20,31-32H2,1-2H3/b21-17+
InChIKeyOHWCUJMQHCCVGD-HEHNFIMWSA-N
XLogP10.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 510.79
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

1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54563707
1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 54336276
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 19043960
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
4-[(1E,3E)-4-(4-dodecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101332752
4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101352465
1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene
CID 10996874
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54469500
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene?
The IUPAC name of 1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene (CID 101387982) is 1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene.
What is the SMILES notation for 1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene?
The canonical SMILES for 1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene is CCCCCCCCCCOc1ccc(C#C/C=C/c2ccc(OCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene?
The InChIKey is OHWCUJMQHCCVGD-HEHNFIMWSA-N. The full InChI is InChI=1S/C36H52O2/c1-3-5-7-9-11-13-15-19-31-37-35-27-23-33(24-28-35)21-17-18-22-34-25-29-36(30-26-34)38-32-20-16-14-12-10-8-6-4-2/h17,21,23-30H,3-16,19-20,31-32H2,1-2H3/b21-17+.
What are the key properties of 1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene?
1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene has a molecular weight of 516.81 g/mol, XLogP of 10.79, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene is sourced from PubChem (CID 101387982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).