dodecanoic acid;octyl tetradecanoate

C34H68O4 — CID 175586001

IUPACdodecanoic acid;octyl tetradecanoate
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C22H44O2.C12H24O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22(23)24-21-19-17-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-21H2,1-2H3;2-11H2,1H3,(H,13,14)
InChIKeyJANZFMRGLLIIEJ-UHFFFAOYSA-N
MW540.91 g/mol
LogP11.58
Rot. Bonds29

About dodecanoic acid;octyl tetradecanoate

dodecanoic acid;octyl tetradecanoate (PubChem CID 175586001) has the molecular formula C34H68O4 and a molecular weight of 540.91 g/mol. Its IUPAC name is dodecanoic acid;octyl tetradecanoate.

Molecular Properties

Compound Namedodecanoic acid;octyl tetradecanoate
PubChem CID175586001
Molecular FormulaC34H68O4
Molecular Weight540.91 g/mol
Exact Mass540.51
IUPAC Namedodecanoic acid;octyl tetradecanoate
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C22H44O2.C12H24O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22(23)24-21-19-17-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-21H2,1-2H3;2-11H2,1H3,(H,13,14)
InChIKeyJANZFMRGLLIIEJ-UHFFFAOYSA-N
XLogP11.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.91
LogP ≤ 511.58
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;octyl tetradecanoate?
The IUPAC name of dodecanoic acid;octyl tetradecanoate (CID 175586001) is dodecanoic acid;octyl tetradecanoate.
What is the SMILES notation for dodecanoic acid;octyl tetradecanoate?
The canonical SMILES for dodecanoic acid;octyl tetradecanoate is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)OCCCCCCCC.
What is the InChIKey of dodecanoic acid;octyl tetradecanoate?
The InChIKey is JANZFMRGLLIIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C12H24O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22(23)24-21-19-17-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-21H2,1-2H3;2-11H2,1H3,(H,13,14).
What are the key properties of dodecanoic acid;octyl tetradecanoate?
dodecanoic acid;octyl tetradecanoate has a molecular weight of 540.91 g/mol, XLogP of 11.58, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;octyl tetradecanoate is sourced from PubChem (CID 175586001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).