10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane

C42H72O6 — CID 166010175

IUPAC10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane
SMILESC1CCC(C2CC3CCCCC3C3C2OCCOCCOCCOCCOCCOC2C(C4CCCCC4)CC4CCCCC4C23)CC1
InChIInChI=1S/C42H72O6/c1-3-11-31(12-4-1)37-29-33-15-7-9-17-35(33)39-40-36-18-10-8-16-34(36)30-38(32-13-5-2-6-14-32)42(40)48-28-26-46-24-22-44-20-19-43-21-23-45-25-27-47-41(37)39/h31-42H,1-30H2
InChIKeyUKHLFNUGKUWZBQ-UHFFFAOYSA-N
MW673.03 g/mol
LogP8.88
Rot. Bonds2

About 10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane

10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane (PubChem CID 166010175) has the molecular formula C42H72O6 and a molecular weight of 673.03 g/mol. Its IUPAC name is 10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane.

Molecular Properties

Compound Name10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane
PubChem CID166010175
Molecular FormulaC42H72O6
Molecular Weight673.03 g/mol
Exact Mass672.53
IUPAC Name10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane
SMILESC1CCC(C2CC3CCCCC3C3C2OCCOCCOCCOCCOCCOC2C(C4CCCCC4)CC4CCCCC4C23)CC1
InChIInChI=1S/C42H72O6/c1-3-11-31(12-4-1)37-29-33-15-7-9-17-35(33)39-40-36-18-10-8-16-34(36)30-38(32-13-5-2-6-14-32)42(40)48-28-26-46-24-22-44-20-19-43-21-23-45-25-27-47-41(37)39/h31-42H,1-30H2
InChIKeyUKHLFNUGKUWZBQ-UHFFFAOYSA-N
XLogP8.88
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.03
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane?
The IUPAC name of 10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane (CID 166010175) is 10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane.
What is the SMILES notation for 10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane?
The canonical SMILES for 10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane is C1CCC(C2CC3CCCCC3C3C2OCCOCCOCCOCCOCCOC2C(C4CCCCC4)CC4CCCCC4C23)CC1.
What is the InChIKey of 10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane?
The InChIKey is UKHLFNUGKUWZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72O6/c1-3-11-31(12-4-1)37-29-33-15-7-9-17-35(33)39-40-36-18-10-8-16-34(36)30-38(32-13-5-2-6-14-32)42(40)48-28-26-46-24-22-44-20-19-43-21-23-45-25-27-47-41(37)39/h31-42H,1-30H2.
What are the key properties of 10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane?
10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane has a molecular weight of 673.03 g/mol, XLogP of 8.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,29-dicyclohexyl-12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriacontane is sourced from PubChem (CID 166010175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).