butyl hexadecanoate;octadecanoic acid

C38H76O4 — CID 87698392

IUPACbutyl hexadecanoate;octadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCCCC.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H40O2.C18H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-19H2,1-2H3;2-17H2,1H3,(H,19,20)
InChIKeyWGLDBKOBQXDZSS-UHFFFAOYSA-N
MW597.02 g/mol
LogP13.14
Rot. Bonds33

About butyl hexadecanoate;octadecanoic acid

butyl hexadecanoate;octadecanoic acid (PubChem CID 87698392) has the molecular formula C38H76O4 and a molecular weight of 597.02 g/mol. Its IUPAC name is butyl hexadecanoate;octadecanoic acid.

Molecular Properties

Compound Namebutyl hexadecanoate;octadecanoic acid
PubChem CID87698392
Molecular FormulaC38H76O4
Molecular Weight597.02 g/mol
Exact Mass596.57
IUPAC Namebutyl hexadecanoate;octadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCCCC.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H40O2.C18H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-19H2,1-2H3;2-17H2,1H3,(H,19,20)
InChIKeyWGLDBKOBQXDZSS-UHFFFAOYSA-N
XLogP13.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.02
LogP ≤ 513.14
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

dibutyl octanedioate;heptanoic acid
CID 158893161
butyl octadecanoate;tetradecanoic acid
CID 18459458
decanedioic acid;dibutyl hexanedioate
CID 126582409
dioctyl decanedioate;6-octoxy-6-oxohexanoic acid
CID 158310506
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-octacosoxy-6-oxohexanoic acid
CID 154142951
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472

Frequently Asked Questions

What is the IUPAC name of butyl hexadecanoate;octadecanoic acid?
The IUPAC name of butyl hexadecanoate;octadecanoic acid (CID 87698392) is butyl hexadecanoate;octadecanoic acid.
What is the SMILES notation for butyl hexadecanoate;octadecanoic acid?
The canonical SMILES for butyl hexadecanoate;octadecanoic acid is CCCCCCCCCCCCCCCC(=O)OCCCC.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of butyl hexadecanoate;octadecanoic acid?
The InChIKey is WGLDBKOBQXDZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2.C18H36O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-19H2,1-2H3;2-17H2,1H3,(H,19,20).
What are the key properties of butyl hexadecanoate;octadecanoic acid?
butyl hexadecanoate;octadecanoic acid has a molecular weight of 597.02 g/mol, XLogP of 13.14, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hexadecanoate;octadecanoic acid is sourced from PubChem (CID 87698392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).