dodecanoic acid;hexyl decanoate

C28H56O4 — CID 175361588

IUPACdodecanoic acid;hexyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCCC.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C12H24O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-15H2,1-2H3;2-11H2,1H3,(H,13,14)
InChIKeyFOYMPZRPEZETAS-UHFFFAOYSA-N
MW456.75 g/mol
LogP9.24
Rot. Bonds23

About dodecanoic acid;hexyl decanoate

dodecanoic acid;hexyl decanoate (PubChem CID 175361588) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is dodecanoic acid;hexyl decanoate.

Molecular Properties

Compound Namedodecanoic acid;hexyl decanoate
PubChem CID175361588
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Namedodecanoic acid;hexyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCCC.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C12H24O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-15H2,1-2H3;2-11H2,1H3,(H,13,14)
InChIKeyFOYMPZRPEZETAS-UHFFFAOYSA-N
XLogP9.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 59.24
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
14-decoxy-14-oxotetradecanoic acid
CID 87963491

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;hexyl decanoate?
The IUPAC name of dodecanoic acid;hexyl decanoate (CID 175361588) is dodecanoic acid;hexyl decanoate.
What is the SMILES notation for dodecanoic acid;hexyl decanoate?
The canonical SMILES for dodecanoic acid;hexyl decanoate is CCCCCCCCCC(=O)OCCCCCC.CCCCCCCCCCCC(=O)O.
What is the InChIKey of dodecanoic acid;hexyl decanoate?
The InChIKey is FOYMPZRPEZETAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C12H24O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-15H2,1-2H3;2-11H2,1H3,(H,13,14).
What are the key properties of dodecanoic acid;hexyl decanoate?
dodecanoic acid;hexyl decanoate has a molecular weight of 456.75 g/mol, XLogP of 9.24, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;hexyl decanoate is sourced from PubChem (CID 175361588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).