1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene

C32H44O — CID 19984502

IUPAC1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
SMILESCCCCCCCOc1ccc(C2CCC(C#Cc3ccc(CCCCC)cc3)CC2)cc1
InChIInChI=1S/C32H44O/c1-3-5-7-8-10-26-33-32-24-22-31(23-25-32)30-20-18-29(19-21-30)17-16-28-14-12-27(13-15-28)11-9-6-4-2/h12-15,22-25,29-30H,3-11,18-21,26H2,1-2H3
InChIKeyGODMRDWIFBYYLA-UHFFFAOYSA-N
MW444.70 g/mol
LogP9.09
Rot. Bonds12

About 1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene

1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene (PubChem CID 19984502) has the molecular formula C32H44O and a molecular weight of 444.70 g/mol. Its IUPAC name is 1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
PubChem CID19984502
Molecular FormulaC32H44O
Molecular Weight444.70 g/mol
Exact Mass444.34
IUPAC Name1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
SMILESCCCCCCCOc1ccc(C2CCC(C#Cc3ccc(CCCCC)cc3)CC2)cc1
InChIInChI=1S/C32H44O/c1-3-5-7-8-10-26-33-32-24-22-31(23-25-32)30-20-18-29(19-21-30)17-16-28-14-12-27(13-15-28)11-9-6-4-2/h12-15,22-25,29-30H,3-11,18-21,26H2,1-2H3
InChIKeyGODMRDWIFBYYLA-UHFFFAOYSA-N
XLogP9.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 59.09
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-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
CID 19985066
1-butyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-heptyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-hexyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-pentyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene
CID 173394264
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
CID 19810267
1-hexyl-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]cyclohexyl]benzene
CID 19984122
2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139847149
1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
CID 19810301

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene?
The IUPAC name of 1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene (CID 19984502) is 1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene.
What is the SMILES notation for 1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene?
The canonical SMILES for 1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene is CCCCCCCOc1ccc(C2CCC(C#Cc3ccc(CCCCC)cc3)CC2)cc1.
What is the InChIKey of 1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene?
The InChIKey is GODMRDWIFBYYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O/c1-3-5-7-8-10-26-33-32-24-22-31(23-25-32)30-20-18-29(19-21-30)17-16-28-14-12-27(13-15-28)11-9-6-4-2/h12-15,22-25,29-30H,3-11,18-21,26H2,1-2H3.
What are the key properties of 1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene?
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene has a molecular weight of 444.70 g/mol, XLogP of 9.09, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene is sourced from PubChem (CID 19984502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).