butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol

C37H76O8 — CID 173437255

IUPACbutyl dodecanoate;bis(nonanoic acid);propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCC(=O)O.CCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C16H32O2.2C9H18O2.C3H8O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2;2*1-2-3-4-5-6-7-8-9(10)11;1-3(5)2-4/h3-15H2,1-2H3;2*2-8H2,1H3,(H,10,11);3-5H,2H2,1H3
InChIKeyCSJYPHSKHOKPOZ-UHFFFAOYSA-N
MW649.01 g/mol
LogP10.25
Rot. Bonds28

About butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol

butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol (PubChem CID 173437255) has the molecular formula C37H76O8 and a molecular weight of 649.01 g/mol. Its IUPAC name is butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol.

Molecular Properties

Compound Namebutyl dodecanoate;bis(nonanoic acid);propane-1,2-diol
PubChem CID173437255
Molecular FormulaC37H76O8
Molecular Weight649.01 g/mol
Exact Mass648.55
IUPAC Namebutyl dodecanoate;bis(nonanoic acid);propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCC(=O)O.CCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C16H32O2.2C9H18O2.C3H8O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2;2*1-2-3-4-5-6-7-8-9(10)11;1-3(5)2-4/h3-15H2,1-2H3;2*2-8H2,1H3,(H,10,11);3-5H,2H2,1H3
InChIKeyCSJYPHSKHOKPOZ-UHFFFAOYSA-N
XLogP10.25
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.01
LogP ≤ 510.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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
butyl octadecanoate;tetradecanoic acid
CID 18459458
octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol
CID 158538063
decanedioic acid;dibutyl hexanedioate
CID 126582409
dioctyl decanedioate;6-octoxy-6-oxohexanoic acid
CID 158310506
hexadecyl octadecanoate;bis(octadecanoic acid)
CID 175591464
octadecanoic acid;tridecyl octadecanoate
CID 88512986
dodecanoic acid;hexyl decanoate
CID 175361588
17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785

Frequently Asked Questions

What is the IUPAC name of butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol?
The IUPAC name of butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol (CID 173437255) is butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol.
What is the SMILES notation for butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol?
The canonical SMILES for butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol is CC(O)CO.CCCCCCCCC(=O)O.CCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)OCCCC.
What is the InChIKey of butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol?
The InChIKey is CSJYPHSKHOKPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.2C9H18O2.C3H8O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2;2*1-2-3-4-5-6-7-8-9(10)11;1-3(5)2-4/h3-15H2,1-2H3;2*2-8H2,1H3,(H,10,11);3-5H,2H2,1H3.
What are the key properties of butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol?
butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol has a molecular weight of 649.01 g/mol, XLogP of 10.25, 28 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol is sourced from PubChem (CID 173437255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).