6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate

C48H90O10 — CID 166582236

IUPAC6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate
SMILESCCCCCCCCC(OCC)C(CCCCCCCC(=O)OC)OC(=O)CCCCC(=O)OC(CCCCCCCC)C(CCCCCCCC(=O)OC)OCC
InChIInChI=1S/C48H90O10/c1-7-11-13-15-19-25-33-41(55-9-3)44(36-28-22-18-24-30-38-46(50)54-6)58-48(52)40-32-31-39-47(51)57-43(35-27-20-16-14-12-8-2)42(56-10-4)34-26-21-17-23-29-37-45(49)53-5/h41-44H,7-40H2,1-6H3
InChIKeyMQIIRZITYKSDIS-UHFFFAOYSA-N
MW827.24 g/mol
LogP12.49
Rot. Bonds43

About 6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate

6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate (PubChem CID 166582236) has the molecular formula C48H90O10 and a molecular weight of 827.24 g/mol. Its IUPAC name is 6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate.

Molecular Properties

Compound Name6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate
PubChem CID166582236
Molecular FormulaC48H90O10
Molecular Weight827.24 g/mol
Exact Mass826.65
IUPAC Name6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate
SMILESCCCCCCCCC(OCC)C(CCCCCCCC(=O)OC)OC(=O)CCCCC(=O)OC(CCCCCCCC)C(CCCCCCCC(=O)OC)OCC
InChIInChI=1S/C48H90O10/c1-7-11-13-15-19-25-33-41(55-9-3)44(36-28-22-18-24-30-38-46(50)54-6)58-48(52)40-32-31-39-47(51)57-43(35-27-20-16-14-12-8-2)42(56-10-4)34-26-21-17-23-29-37-45(49)53-5/h41-44H,7-40H2,1-6H3
InChIKeyMQIIRZITYKSDIS-UHFFFAOYSA-N
XLogP12.49
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.24
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-(10-butanoyloxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-butanoyloxy-18-methoxy-18-oxooctadecan-9-yl) oxalate
CID 166582050
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl 9,10,12-tri(butanoyloxy)octadecanoate
CID 86653826
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
5-decanoyloxyoctan-4-yl decanoate
CID 140526612
9,10-di(undecanoyloxy)octadecyl undecanoate
CID 91163817
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052

Frequently Asked Questions

What is the IUPAC name of 6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate?
The IUPAC name of 6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate (CID 166582236) is 6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate.
What is the SMILES notation for 6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate?
The canonical SMILES for 6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate is CCCCCCCCC(OCC)C(CCCCCCCC(=O)OC)OC(=O)CCCCC(=O)OC(CCCCCCCC)C(CCCCCCCC(=O)OC)OCC.
What is the InChIKey of 6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate?
The InChIKey is MQIIRZITYKSDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90O10/c1-7-11-13-15-19-25-33-41(55-9-3)44(36-28-22-18-24-30-38-46(50)54-6)58-48(52)40-32-31-39-47(51)57-43(35-27-20-16-14-12-8-2)42(56-10-4)34-26-21-17-23-29-37-45(49)53-5/h41-44H,7-40H2,1-6H3.
What are the key properties of 6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate?
6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate has a molecular weight of 827.24 g/mol, XLogP of 12.49, 43 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(10-ethoxy-1-methoxy-1-oxooctadecan-9-yl) 1-O-(10-ethoxy-18-methoxy-18-oxooctadecan-9-yl) hexanedioate is sourced from PubChem (CID 166582236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).