1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate

C46H82O10 — CID 126584476

IUPAC1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate
SMILESCCCCCCCCC1OC(=O)OC1CCCCCCCC(=O)OC(CCCCCC)CC1OC(=O)OC1CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C46H82O10/c1-5-9-12-14-17-23-30-39-40(54-45(49)53-39)31-24-18-16-21-27-34-44(48)52-38(29-22-13-10-6-2)35-42-41(55-46(50)56-42)32-25-19-15-20-26-33-43(47)51-36-37(8-4)28-11-7-3/h37-42H,5-36H2,1-4H3
InChIKeySOGKVKHXLGYHSV-UHFFFAOYSA-N
MW795.15 g/mol
LogP13.04
Rot. Bonds37

About 1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate

1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate (PubChem CID 126584476) has the molecular formula C46H82O10 and a molecular weight of 795.15 g/mol. Its IUPAC name is 1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate.

Molecular Properties

Compound Name1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate
PubChem CID126584476
Molecular FormulaC46H82O10
Molecular Weight795.15 g/mol
Exact Mass794.59
IUPAC Name1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate
SMILESCCCCCCCCC1OC(=O)OC1CCCCCCCC(=O)OC(CCCCCC)CC1OC(=O)OC1CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C46H82O10/c1-5-9-12-14-17-23-30-39-40(54-45(49)53-39)31-24-18-16-21-27-34-44(48)52-38(29-22-13-10-6-2)35-42-41(55-46(50)56-42)32-25-19-15-20-26-33-43(47)51-36-37(8-4)28-11-7-3/h37-42H,5-36H2,1-4H3
InChIKeySOGKVKHXLGYHSV-UHFFFAOYSA-N
XLogP13.04
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.15
LogP ≤ 513.04
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'}

Analyze 1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate with MolForge

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Related Compounds

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CID 159360050
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CID 21119042
2-ethylhexyl 9-ethyloctadecanoate
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2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate
CID 54236955
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
5-O-[(3R)-nonan-3-yl] 1-O-[(2R)-2-propylhexyl] pentanedioate
CID 3085849
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
[2-[8-[(2S,3R)-3-[[(2S,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-3-[8-[(2S,3R)-3-[[(2S,3R)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]propyl] 8-[(2R,3S)-3-[[(2R,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoate
CID 124745974

Frequently Asked Questions

What is the IUPAC name of 1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate?
The IUPAC name of 1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate (CID 126584476) is 1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate.
What is the SMILES notation for 1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate?
The canonical SMILES for 1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate is CCCCCCCCC1OC(=O)OC1CCCCCCCC(=O)OC(CCCCCC)CC1OC(=O)OC1CCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate?
The InChIKey is SOGKVKHXLGYHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H82O10/c1-5-9-12-14-17-23-30-39-40(54-45(49)53-39)31-24-18-16-21-27-34-44(48)52-38(29-22-13-10-6-2)35-42-41(55-46(50)56-42)32-25-19-15-20-26-33-43(47)51-36-37(8-4)28-11-7-3/h37-42H,5-36H2,1-4H3.
What are the key properties of 1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate?
1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate has a molecular weight of 795.15 g/mol, XLogP of 13.04, 37 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[8-(2-ethylhexoxy)-8-oxooctyl]-2-oxo-1,3-dioxolan-4-yl]octan-2-yl 8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoate is sourced from PubChem (CID 126584476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).