decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid

C27H54O8 — CID 87710407

IUPACdecanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
SMILESCCCCCC(=O)OCC(O)CO.CCCCCCCC(=O)O.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C9H18O4.C8H16O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-9(12)13-7-8(11)6-10;1-2-3-4-5-6-7-8(9)10/h2-9H2,1H3,(H,11,12);8,10-11H,2-7H2,1H3;2-7H2,1H3,(H,9,10)
InChIKeyJBVATHUPJCXMOO-UHFFFAOYSA-N
MW506.72 g/mol
LogP6.11
Rot. Bonds21

About decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid

decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid (PubChem CID 87710407) has the molecular formula C27H54O8 and a molecular weight of 506.72 g/mol. Its IUPAC name is decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid.

Molecular Properties

Compound Namedecanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
PubChem CID87710407
Molecular FormulaC27H54O8
Molecular Weight506.72 g/mol
Exact Mass506.38
IUPAC Namedecanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
SMILESCCCCCC(=O)OCC(O)CO.CCCCCCCC(=O)O.CCCCCCCCCC(=O)O
InChIInChI=1S/C10H20O2.C9H18O4.C8H16O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-9(12)13-7-8(11)6-10;1-2-3-4-5-6-7-8(9)10/h2-9H2,1H3,(H,11,12);8,10-11H,2-7H2,1H3;2-7H2,1H3,(H,9,10)
InChIKeyJBVATHUPJCXMOO-UHFFFAOYSA-N
XLogP6.11
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 56.11
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

2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
CID 159840935
2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
CID 87090647
2,3-dihydroxypropyl hexanoate;octanoic acid
CID 174860954
bis(2,3-dihydroxypropyl) butanedioate;octanoic acid
CID 160939981
20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate
CID 160672733
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976

Frequently Asked Questions

What is the IUPAC name of decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid?
The IUPAC name of decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid (CID 87710407) is decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid.
What is the SMILES notation for decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid?
The canonical SMILES for decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid is CCCCCC(=O)OCC(O)CO.CCCCCCCC(=O)O.CCCCCCCCCC(=O)O.
What is the InChIKey of decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid?
The InChIKey is JBVATHUPJCXMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C9H18O4.C8H16O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-9(12)13-7-8(11)6-10;1-2-3-4-5-6-7-8(9)10/h2-9H2,1H3,(H,11,12);8,10-11H,2-7H2,1H3;2-7H2,1H3,(H,9,10).
What are the key properties of decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid?
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid has a molecular weight of 506.72 g/mol, XLogP of 6.11, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid is sourced from PubChem (CID 87710407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).