1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene

C76H80O8 — CID 91438037

IUPAC1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene
SMILESC=COCOCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC4CCC(COCOC=C)CC4)cc3)cc2)cc1.C=COCOCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC4CCC(COCOC=C)CC4)cc3)cc2)cc1
InChIInChI=1S/2C38H40O4/c2*1-3-39-29-41-27-37-23-19-35(20-24-37)17-15-33-11-7-31(8-12-33)5-6-32-9-13-34(14-10-32)16-18-36-21-25-38(26-22-36)28-42-30-40-4-2/h2*3-4,7-14,21-22,25-26,35,37H,1-2,15,17,19-20,23-24,27-30H2
InChIKeyDJUBBACSDVUMQO-UHFFFAOYSA-N
MW1121.47 g/mol
LogP15.99
Rot. Bonds26

About 1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene

1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene (PubChem CID 91438037) has the molecular formula C76H80O8 and a molecular weight of 1121.47 g/mol. Its IUPAC name is 1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene
PubChem CID91438037
Molecular FormulaC76H80O8
Molecular Weight1121.47 g/mol
Exact Mass1120.59
IUPAC Name1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene
SMILESC=COCOCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC4CCC(COCOC=C)CC4)cc3)cc2)cc1.C=COCOCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC4CCC(COCOC=C)CC4)cc3)cc2)cc1
InChIInChI=1S/2C38H40O4/c2*1-3-39-29-41-27-37-23-19-35(20-24-37)17-15-33-11-7-31(8-12-33)5-6-32-9-13-34(14-10-32)16-18-36-21-25-38(26-22-36)28-42-30-40-4-2/h2*3-4,7-14,21-22,25-26,35,37H,1-2,15,17,19-20,23-24,27-30H2
InChIKeyDJUBBACSDVUMQO-UHFFFAOYSA-N
XLogP15.99
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.47
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene (CID 91438037) is 1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene is C=COCOCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC4CCC(COCOC=C)CC4)cc3)cc2)cc1.C=COCOCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC4CCC(COCOC=C)CC4)cc3)cc2)cc1.
What is the InChIKey of 1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene?
The InChIKey is DJUBBACSDVUMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H40O4/c2*1-3-39-29-41-27-37-23-19-35(20-24-37)17-15-33-11-7-31(8-12-33)5-6-32-9-13-34(14-10-32)16-18-36-21-25-38(26-22-36)28-42-30-40-4-2/h2*3-4,7-14,21-22,25-26,35,37H,1-2,15,17,19-20,23-24,27-30H2.
What are the key properties of 1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene?
1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene has a molecular weight of 1121.47 g/mol, XLogP of 15.99, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethenoxymethoxymethyl)-4-[2-[4-[2-[4-[2-[4-(ethenoxymethoxymethyl)cyclohexyl]ethyl]phenyl]ethynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 91438037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).