dioctyl decanedioate;6-octoxy-6-oxohexanoic acid

C40H76O8 — CID 158310506

IUPACdioctyl decanedioate;6-octoxy-6-oxohexanoic acid
SMILESCCCCCCCCOC(=O)CCCCC(=O)O.CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C26H50O4.C14H26O4/c1-3-5-7-9-15-19-23-29-25(27)21-17-13-11-12-14-18-22-26(28)30-24-20-16-10-8-6-4-2;1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16/h3-24H2,1-2H3;2-12H2,1H3,(H,15,16)
InChIKeyGNPVEGNQAIZYIN-UHFFFAOYSA-N
MW685.04 g/mol
LogP11.45
Rot. Bonds35

About dioctyl decanedioate;6-octoxy-6-oxohexanoic acid

dioctyl decanedioate;6-octoxy-6-oxohexanoic acid (PubChem CID 158310506) has the molecular formula C40H76O8 and a molecular weight of 685.04 g/mol. Its IUPAC name is dioctyl decanedioate;6-octoxy-6-oxohexanoic acid.

Molecular Properties

Compound Namedioctyl decanedioate;6-octoxy-6-oxohexanoic acid
PubChem CID158310506
Molecular FormulaC40H76O8
Molecular Weight685.04 g/mol
Exact Mass684.55
IUPAC Namedioctyl decanedioate;6-octoxy-6-oxohexanoic acid
SMILESCCCCCCCCOC(=O)CCCCC(=O)O.CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C26H50O4.C14H26O4/c1-3-5-7-9-15-19-23-29-25(27)21-17-13-11-12-14-18-22-26(28)30-24-20-16-10-8-6-4-2;1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16/h3-24H2,1-2H3;2-12H2,1H3,(H,15,16)
InChIKeyGNPVEGNQAIZYIN-UHFFFAOYSA-N
XLogP11.45
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.04
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491

Frequently Asked Questions

What is the IUPAC name of dioctyl decanedioate;6-octoxy-6-oxohexanoic acid?
The IUPAC name of dioctyl decanedioate;6-octoxy-6-oxohexanoic acid (CID 158310506) is dioctyl decanedioate;6-octoxy-6-oxohexanoic acid.
What is the SMILES notation for dioctyl decanedioate;6-octoxy-6-oxohexanoic acid?
The canonical SMILES for dioctyl decanedioate;6-octoxy-6-oxohexanoic acid is CCCCCCCCOC(=O)CCCCC(=O)O.CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC.
What is the InChIKey of dioctyl decanedioate;6-octoxy-6-oxohexanoic acid?
The InChIKey is GNPVEGNQAIZYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4.C14H26O4/c1-3-5-7-9-15-19-23-29-25(27)21-17-13-11-12-14-18-22-26(28)30-24-20-16-10-8-6-4-2;1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16/h3-24H2,1-2H3;2-12H2,1H3,(H,15,16).
What are the key properties of dioctyl decanedioate;6-octoxy-6-oxohexanoic acid?
dioctyl decanedioate;6-octoxy-6-oxohexanoic acid has a molecular weight of 685.04 g/mol, XLogP of 11.45, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl decanedioate;6-octoxy-6-oxohexanoic acid is sourced from PubChem (CID 158310506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).