10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid

C22H40O6 — CID 174782007

IUPAC10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid
SMILESCCCCCCOC(=O)C(CC)(CC)OC(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C22H40O6/c1-4-7-8-15-18-27-21(26)22(5-2,6-3)28-20(25)17-14-12-10-9-11-13-16-19(23)24/h4-18H2,1-3H3,(H,23,24)
InChIKeyAHVIWKGCCXWQCT-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.42
Rot. Bonds18

About 10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid

10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid (PubChem CID 174782007) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is 10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid.

Molecular Properties

Compound Name10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid
PubChem CID174782007
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Name10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid
SMILESCCCCCCOC(=O)C(CC)(CC)OC(=O)CCCCCCCCC(=O)O
InChIInChI=1S/C22H40O6/c1-4-7-8-15-18-27-21(26)22(5-2,6-3)28-20(25)17-14-12-10-9-11-13-16-19(23)24/h4-18H2,1-3H3,(H,23,24)
InChIKeyAHVIWKGCCXWQCT-UHFFFAOYSA-N
XLogP5.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid?
The IUPAC name of 10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid (CID 174782007) is 10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid.
What is the SMILES notation for 10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid?
The canonical SMILES for 10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid is CCCCCCOC(=O)C(CC)(CC)OC(=O)CCCCCCCCC(=O)O.
What is the InChIKey of 10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid?
The InChIKey is AHVIWKGCCXWQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6/c1-4-7-8-15-18-27-21(26)22(5-2,6-3)28-20(25)17-14-12-10-9-11-13-16-19(23)24/h4-18H2,1-3H3,(H,23,24).
What are the key properties of 10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid?
10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid has a molecular weight of 400.56 g/mol, XLogP of 5.42, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid is sourced from PubChem (CID 174782007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).