[(2S)-2,3-dihydroxypropyl] nonanoate

C12H24O4 — CID 70789772

IUPAC[(2S)-2,3-dihydroxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-12(15)16-10-11(14)9-13/h11,13-14H,2-10H2,1H3/t11-/m0/s1
InChIKeyBYPJBHDBVGRMOF-NSHDSACASA-N
MW232.32 g/mol
LogP1.63
Rot. Bonds10

About [(2S)-2,3-dihydroxypropyl] nonanoate

[(2S)-2,3-dihydroxypropyl] nonanoate (PubChem CID 70789772) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] nonanoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] nonanoate
PubChem CID70789772
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name[(2S)-2,3-dihydroxypropyl] nonanoate
SMILESCCCCCCCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-12(15)16-10-11(14)9-13/h11,13-14H,2-10H2,1H3/t11-/m0/s1
InChIKeyBYPJBHDBVGRMOF-NSHDSACASA-N
XLogP1.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
[2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate
CID 87346597

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] nonanoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] nonanoate (CID 70789772) is [(2S)-2,3-dihydroxypropyl] nonanoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] nonanoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] nonanoate is CCCCCCCCC(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] nonanoate?
The InChIKey is BYPJBHDBVGRMOF-NSHDSACASA-N. The full InChI is InChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-12(15)16-10-11(14)9-13/h11,13-14H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] nonanoate?
[(2S)-2,3-dihydroxypropyl] nonanoate has a molecular weight of 232.32 g/mol, XLogP of 1.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] nonanoate is sourced from PubChem (CID 70789772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).