octadecanoic acid;octyl octanoate

C34H68O4 — CID 160923684

IUPACoctadecanoic acid;octyl octanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C18H36O2.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h2-17H2,1H3,(H,19,20);3-15H2,1-2H3
InChIKeySSJCDTZBUOPXMO-UHFFFAOYSA-N
MW540.91 g/mol
LogP11.58
Rot. Bonds29

About octadecanoic acid;octyl octanoate

octadecanoic acid;octyl octanoate (PubChem CID 160923684) has the molecular formula C34H68O4 and a molecular weight of 540.91 g/mol. Its IUPAC name is octadecanoic acid;octyl octanoate.

Molecular Properties

Compound Nameoctadecanoic acid;octyl octanoate
PubChem CID160923684
Molecular FormulaC34H68O4
Molecular Weight540.91 g/mol
Exact Mass540.51
IUPAC Nameoctadecanoic acid;octyl octanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C18H36O2.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h2-17H2,1H3,(H,19,20);3-15H2,1-2H3
InChIKeySSJCDTZBUOPXMO-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'}

Analyze octadecanoic acid;octyl octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
dodecanoic acid;octyl tetradecanoate
CID 175586001

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;octyl octanoate?
The IUPAC name of octadecanoic acid;octyl octanoate (CID 160923684) is octadecanoic acid;octyl octanoate.
What is the SMILES notation for octadecanoic acid;octyl octanoate?
The canonical SMILES for octadecanoic acid;octyl octanoate is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCOC(=O)CCCCCCC.
What is the InChIKey of octadecanoic acid;octyl octanoate?
The InChIKey is SSJCDTZBUOPXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h2-17H2,1H3,(H,19,20);3-15H2,1-2H3.
What are the key properties of octadecanoic acid;octyl octanoate?
octadecanoic acid;octyl octanoate 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 octadecanoic acid;octyl octanoate is sourced from PubChem (CID 160923684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).