propyl decanoate;undecanoic acid

C24H48O4 — CID 174913936

IUPACpropyl decanoate;undecanoic acid
SMILESCCCCCCCCCC(=O)OCCC.CCCCCCCCCCC(=O)O
InChIInChI=1S/C13H26O2.C11H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2;1-2-3-4-5-6-7-8-9-10-11(12)13/h3-12H2,1-2H3;2-10H2,1H3,(H,12,13)
InChIKeyAPHRIGDIDQJBJS-UHFFFAOYSA-N
MW400.64 g/mol
LogP7.68
Rot. Bonds19

About propyl decanoate;undecanoic acid

propyl decanoate;undecanoic acid (PubChem CID 174913936) has the molecular formula C24H48O4 and a molecular weight of 400.64 g/mol. Its IUPAC name is propyl decanoate;undecanoic acid.

Molecular Properties

Compound Namepropyl decanoate;undecanoic acid
PubChem CID174913936
Molecular FormulaC24H48O4
Molecular Weight400.64 g/mol
Exact Mass400.36
IUPAC Namepropyl decanoate;undecanoic acid
SMILESCCCCCCCCCC(=O)OCCC.CCCCCCCCCCC(=O)O
InChIInChI=1S/C13H26O2.C11H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2;1-2-3-4-5-6-7-8-9-10-11(12)13/h3-12H2,1-2H3;2-10H2,1H3,(H,12,13)
InChIKeyAPHRIGDIDQJBJS-UHFFFAOYSA-N
XLogP7.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.64
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
dibutyl octanedioate;heptanoic acid
CID 158893161

Frequently Asked Questions

What is the IUPAC name of propyl decanoate;undecanoic acid?
The IUPAC name of propyl decanoate;undecanoic acid (CID 174913936) is propyl decanoate;undecanoic acid.
What is the SMILES notation for propyl decanoate;undecanoic acid?
The canonical SMILES for propyl decanoate;undecanoic acid is CCCCCCCCCC(=O)OCCC.CCCCCCCCCCC(=O)O.
What is the InChIKey of propyl decanoate;undecanoic acid?
The InChIKey is APHRIGDIDQJBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2.C11H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2;1-2-3-4-5-6-7-8-9-10-11(12)13/h3-12H2,1-2H3;2-10H2,1H3,(H,12,13).
What are the key properties of propyl decanoate;undecanoic acid?
propyl decanoate;undecanoic acid has a molecular weight of 400.64 g/mol, XLogP of 7.68, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl decanoate;undecanoic acid is sourced from PubChem (CID 174913936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).