1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene

C31H38O — CID 54563707

IUPAC1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCCCCCc1ccc(C#CC=CC#Cc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C31H38O/c1-3-5-7-9-12-16-28-19-21-29(22-20-28)17-13-10-11-14-18-30-23-25-31(26-24-30)32-27-15-8-6-4-2/h10-11,19-26H,3-9,12,15-16,27H2,1-2H3
InChIKeyZSIZSNIYDRFIFI-UHFFFAOYSA-N
MW426.64 g/mol
LogP8.12
Rot. Bonds12

About 1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene

1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene (PubChem CID 54563707) has the molecular formula C31H38O and a molecular weight of 426.64 g/mol. Its IUPAC name is 1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene.

Molecular Properties

Compound Name1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
PubChem CID54563707
Molecular FormulaC31H38O
Molecular Weight426.64 g/mol
Exact Mass426.29
IUPAC Name1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCCCCCc1ccc(C#CC=CC#Cc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C31H38O/c1-3-5-7-9-12-16-28-19-21-29(22-20-28)17-13-10-11-14-18-30-23-25-31(26-24-30)32-27-15-8-6-4-2/h10-11,19-26H,3-9,12,15-16,27H2,1-2H3
InChIKeyZSIZSNIYDRFIFI-UHFFFAOYSA-N
XLogP8.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54469500
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19425004
1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene
CID 54147822
1-hexoxy-4-pentylbenzene
CID 54277450
1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene
CID 101387982
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424940
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The IUPAC name of 1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene (CID 54563707) is 1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene.
What is the SMILES notation for 1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The canonical SMILES for 1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene is CCCCCCCc1ccc(C#CC=CC#Cc2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of 1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The InChIKey is ZSIZSNIYDRFIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O/c1-3-5-7-9-12-16-28-19-21-29(22-20-28)17-13-10-11-14-18-30-23-25-31(26-24-30)32-27-15-8-6-4-2/h10-11,19-26H,3-9,12,15-16,27H2,1-2H3.
What are the key properties of 1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene?
1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene has a molecular weight of 426.64 g/mol, XLogP of 8.12, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene is sourced from PubChem (CID 54563707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).