butyl octadecanoate;tetradecanoic acid

C36H72O4 — CID 18459458

IUPACbutyl octadecanoate;tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C22H44O2.C14H28O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-21H2,1-2H3;2-13H2,1H3,(H,15,16)
InChIKeyYZORVQLEFWZDDD-UHFFFAOYSA-N
MW568.97 g/mol
LogP12.36
Rot. Bonds31

About butyl octadecanoate;tetradecanoic acid

butyl octadecanoate;tetradecanoic acid (PubChem CID 18459458) has the molecular formula C36H72O4 and a molecular weight of 568.97 g/mol. Its IUPAC name is butyl octadecanoate;tetradecanoic acid.

Molecular Properties

Compound Namebutyl octadecanoate;tetradecanoic acid
PubChem CID18459458
Molecular FormulaC36H72O4
Molecular Weight568.97 g/mol
Exact Mass568.54
IUPAC Namebutyl octadecanoate;tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C22H44O2.C14H28O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-21H2,1-2H3;2-13H2,1H3,(H,15,16)
InChIKeyYZORVQLEFWZDDD-UHFFFAOYSA-N
XLogP12.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.97
LogP ≤ 512.36
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 hexadecanoate;octadecanoic acid
CID 87698392
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 octadecanoate;tetradecanoic acid?
The IUPAC name of butyl octadecanoate;tetradecanoic acid (CID 18459458) is butyl octadecanoate;tetradecanoic acid.
What is the SMILES notation for butyl octadecanoate;tetradecanoic acid?
The canonical SMILES for butyl octadecanoate;tetradecanoic acid is CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCCCC.
What is the InChIKey of butyl octadecanoate;tetradecanoic acid?
The InChIKey is YZORVQLEFWZDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C14H28O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-21H2,1-2H3;2-13H2,1H3,(H,15,16).
What are the key properties of butyl octadecanoate;tetradecanoic acid?
butyl octadecanoate;tetradecanoic acid has a molecular weight of 568.97 g/mol, XLogP of 12.36, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl octadecanoate;tetradecanoic acid is sourced from PubChem (CID 18459458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).