bis(2,3-dihydroxypropyl) butanedioate;octanoic acid

C18H34O10 — CID 160939981

IUPACbis(2,3-dihydroxypropyl) butanedioate;octanoic acid
SMILESCCCCCCCC(=O)O.O=C(CCC(=O)OCC(O)CO)OCC(O)CO
InChIInChI=1S/C10H18O8.C8H16O2/c11-3-7(13)5-17-9(15)1-2-10(16)18-6-8(14)4-12;1-2-3-4-5-6-7-8(9)10/h7-8,11-14H,1-6H2;2-7H2,1H3,(H,9,10)
InChIKeySUJNMHRMKVXKOH-UHFFFAOYSA-N
MW410.46 g/mol
LogP-0.01
Rot. Bonds15

About bis(2,3-dihydroxypropyl) butanedioate;octanoic acid

bis(2,3-dihydroxypropyl) butanedioate;octanoic acid (PubChem CID 160939981) has the molecular formula C18H34O10 and a molecular weight of 410.46 g/mol. Its IUPAC name is bis(2,3-dihydroxypropyl) butanedioate;octanoic acid.

Molecular Properties

Compound Namebis(2,3-dihydroxypropyl) butanedioate;octanoic acid
PubChem CID160939981
Molecular FormulaC18H34O10
Molecular Weight410.46 g/mol
Exact Mass410.22
IUPAC Namebis(2,3-dihydroxypropyl) butanedioate;octanoic acid
SMILESCCCCCCCC(=O)O.O=C(CCC(=O)OCC(O)CO)OCC(O)CO
InChIInChI=1S/C10H18O8.C8H16O2/c11-3-7(13)5-17-9(15)1-2-10(16)18-6-8(14)4-12;1-2-3-4-5-6-7-8(9)10/h7-8,11-14H,1-6H2;2-7H2,1H3,(H,9,10)
InChIKeySUJNMHRMKVXKOH-UHFFFAOYSA-N
XLogP-0.01
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl hexanoate;octanoic acid
CID 174860954
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 (Z)-octadec-9-enoate;octanoic acid
CID 174110095
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydroxypropyl) butanedioate;octanoic acid?
The IUPAC name of bis(2,3-dihydroxypropyl) butanedioate;octanoic acid (CID 160939981) is bis(2,3-dihydroxypropyl) butanedioate;octanoic acid.
What is the SMILES notation for bis(2,3-dihydroxypropyl) butanedioate;octanoic acid?
The canonical SMILES for bis(2,3-dihydroxypropyl) butanedioate;octanoic acid is CCCCCCCC(=O)O.O=C(CCC(=O)OCC(O)CO)OCC(O)CO.
What is the InChIKey of bis(2,3-dihydroxypropyl) butanedioate;octanoic acid?
The InChIKey is SUJNMHRMKVXKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O8.C8H16O2/c11-3-7(13)5-17-9(15)1-2-10(16)18-6-8(14)4-12;1-2-3-4-5-6-7-8(9)10/h7-8,11-14H,1-6H2;2-7H2,1H3,(H,9,10).
What are the key properties of bis(2,3-dihydroxypropyl) butanedioate;octanoic acid?
bis(2,3-dihydroxypropyl) butanedioate;octanoic acid has a molecular weight of 410.46 g/mol, XLogP of -0.01, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydroxypropyl) butanedioate;octanoic acid is sourced from PubChem (CID 160939981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).