2,3-dihydroxypropyl hexanoate;octanoic acid

C17H34O6 — CID 174860954

IUPAC2,3-dihydroxypropyl hexanoate;octanoic acid
SMILESCCCCCC(=O)OCC(O)CO.CCCCCCCC(=O)O
InChIInChI=1S/C9H18O4.C8H16O2/c1-2-3-4-5-9(12)13-7-8(11)6-10;1-2-3-4-5-6-7-8(9)10/h8,10-11H,2-7H2,1H3;2-7H2,1H3,(H,9,10)
InChIKeyRGYPBRJHKNGTKE-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.89
Rot. Bonds13

About 2,3-dihydroxypropyl hexanoate;octanoic acid

2,3-dihydroxypropyl hexanoate;octanoic acid (PubChem CID 174860954) has the molecular formula C17H34O6 and a molecular weight of 334.45 g/mol. Its IUPAC name is 2,3-dihydroxypropyl hexanoate;octanoic acid.

Molecular Properties

Compound Name2,3-dihydroxypropyl hexanoate;octanoic acid
PubChem CID174860954
Molecular FormulaC17H34O6
Molecular Weight334.45 g/mol
Exact Mass334.24
IUPAC Name2,3-dihydroxypropyl hexanoate;octanoic acid
SMILESCCCCCC(=O)OCC(O)CO.CCCCCCCC(=O)O
InChIInChI=1S/C9H18O4.C8H16O2/c1-2-3-4-5-9(12)13-7-8(11)6-10;1-2-3-4-5-6-7-8(9)10/h8,10-11H,2-7H2,1H3;2-7H2,1H3,(H,9,10)
InChIKeyRGYPBRJHKNGTKE-UHFFFAOYSA-N
XLogP2.89
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
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 2,3-dihydroxypropyl hexanoate;octanoic acid?
The IUPAC name of 2,3-dihydroxypropyl hexanoate;octanoic acid (CID 174860954) is 2,3-dihydroxypropyl hexanoate;octanoic acid.
What is the SMILES notation for 2,3-dihydroxypropyl hexanoate;octanoic acid?
The canonical SMILES for 2,3-dihydroxypropyl hexanoate;octanoic acid is CCCCCC(=O)OCC(O)CO.CCCCCCCC(=O)O.
What is the InChIKey of 2,3-dihydroxypropyl hexanoate;octanoic acid?
The InChIKey is RGYPBRJHKNGTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4.C8H16O2/c1-2-3-4-5-9(12)13-7-8(11)6-10;1-2-3-4-5-6-7-8(9)10/h8,10-11H,2-7H2,1H3;2-7H2,1H3,(H,9,10).
What are the key properties of 2,3-dihydroxypropyl hexanoate;octanoic acid?
2,3-dihydroxypropyl hexanoate;octanoic acid has a molecular weight of 334.45 g/mol, XLogP of 2.89, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl hexanoate;octanoic acid is sourced from PubChem (CID 174860954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).