bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate

C126H214O18 — CID 162290436

IUPACbis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate
SMILESCCCCCC=CCC1C(CCCCCC)C=CC(CCCCCCCC(=O)OCC2CO2)C1CCCCCCCC(=O)OCC1CO1.CCCCCC=CCC=C(CCCCCCCC(=O)OCC1CO1)C(CCC=CCCCCC)CCCCCCCC(=O)OCC1CO1.CCCCCCC1C=C2C(C=CC(CCCCCCCC(=O)OCC3CO3)C2CCCCCCCC(=O)OCC2CO2)CC1CCCC
InChIInChI=1S/C42H70O6.2C42H72O6/c1-3-5-7-14-21-35-28-40-36(27-34(35)19-6-4-2)26-25-33(20-15-10-8-12-17-23-41(43)47-31-37-29-45-37)39(40)22-16-11-9-13-18-24-42(44)48-32-38-30-46-38;1-3-5-7-9-13-19-25-39-35(23-17-8-6-4-2)29-30-36(24-18-12-10-15-21-27-41(43)47-33-37-31-45-37)40(39)26-20-14-11-16-22-28-42(44)48-34-38-32-46-38;1-3-5-7-9-11-15-21-27-37(29-23-17-13-19-25-31-41(43)47-35-39-33-45-39)38(28-22-16-12-10-8-6-4-2)30-24-18-14-20-26-32-42(44)48-36-40-34-46-40/h25-26,28,33-39H,3-24,27,29-32H2,1-2H3;13,19,29-30,35-40H,3-12,14-18,20-28,31-34H2,1-2H3;11-12,15-16,27,38-40H,3-10,13-14,17-26,28-36H2,1-2H3
InChIKeyFGFGQOQAHJOIMG-UHFFFAOYSA-N
MW2017.08 g/mol
LogP32.65
Rot. Bonds93

About bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate

bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate (PubChem CID 162290436) has the molecular formula C126H214O18 and a molecular weight of 2017.08 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate
PubChem CID162290436
Molecular FormulaC126H214O18
Molecular Weight2017.08 g/mol
Exact Mass2015.58
IUPAC Namebis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate
SMILESCCCCCC=CCC1C(CCCCCC)C=CC(CCCCCCCC(=O)OCC2CO2)C1CCCCCCCC(=O)OCC1CO1.CCCCCC=CCC=C(CCCCCCCC(=O)OCC1CO1)C(CCC=CCCCCC)CCCCCCCC(=O)OCC1CO1.CCCCCCC1C=C2C(C=CC(CCCCCCCC(=O)OCC3CO3)C2CCCCCCCC(=O)OCC2CO2)CC1CCCC
InChIInChI=1S/C42H70O6.2C42H72O6/c1-3-5-7-14-21-35-28-40-36(27-34(35)19-6-4-2)26-25-33(20-15-10-8-12-17-23-41(43)47-31-37-29-45-37)39(40)22-16-11-9-13-18-24-42(44)48-32-38-30-46-38;1-3-5-7-9-13-19-25-39-35(23-17-8-6-4-2)29-30-36(24-18-12-10-15-21-27-41(43)47-33-37-31-45-37)40(39)26-20-14-11-16-22-28-42(44)48-34-38-32-46-38;1-3-5-7-9-11-15-21-27-37(29-23-17-13-19-25-31-41(43)47-35-39-33-45-39)38(28-22-16-12-10-8-6-4-2)30-24-18-14-20-26-32-42(44)48-36-40-34-46-40/h25-26,28,33-39H,3-24,27,29-32H2,1-2H3;13,19,29-30,35-40H,3-12,14-18,20-28,31-34H2,1-2H3;11-12,15-16,27,38-40H,3-10,13-14,17-26,28-36H2,1-2H3
InChIKeyFGFGQOQAHJOIMG-UHFFFAOYSA-N
XLogP32.65
TPSA232.98 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds93
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002017.08
LogP ≤ 532.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate?
The IUPAC name of bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate (CID 162290436) is bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate?
The canonical SMILES for bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate is CCCCCC=CCC1C(CCCCCC)C=CC(CCCCCCCC(=O)OCC2CO2)C1CCCCCCCC(=O)OCC1CO1.CCCCCC=CCC=C(CCCCCCCC(=O)OCC1CO1)C(CCC=CCCCCC)CCCCCCCC(=O)OCC1CO1.CCCCCCC1C=C2C(C=CC(CCCCCCCC(=O)OCC3CO3)C2CCCCCCCC(=O)OCC2CO2)CC1CCCC.
What is the InChIKey of bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate?
The InChIKey is FGFGQOQAHJOIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70O6.2C42H72O6/c1-3-5-7-14-21-35-28-40-36(27-34(35)19-6-4-2)26-25-33(20-15-10-8-12-17-23-41(43)47-31-37-29-45-37)39(40)22-16-11-9-13-18-24-42(44)48-32-38-30-46-38;1-3-5-7-9-13-19-25-39-35(23-17-8-6-4-2)29-30-36(24-18-12-10-15-21-27-41(43)47-33-37-31-45-37)40(39)26-20-14-11-16-22-28-42(44)48-34-38-32-46-38;1-3-5-7-9-11-15-21-27-37(29-23-17-13-19-25-31-41(43)47-35-39-33-45-39)38(28-22-16-12-10-8-6-4-2)30-24-18-14-20-26-32-42(44)48-36-40-34-46-40/h25-26,28,33-39H,3-24,27,29-32H2,1-2H3;13,19,29-30,35-40H,3-12,14-18,20-28,31-34H2,1-2H3;11-12,15-16,27,38-40H,3-10,13-14,17-26,28-36H2,1-2H3.
What are the key properties of bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate?
bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate has a molecular weight of 2017.08 g/mol, XLogP of 32.65, 93 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate is sourced from PubChem (CID 162290436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).