[(2R)-2,3-dihydroxypropyl] octanoate;ethane

C13H28O4 — CID 71627387

IUPAC[(2R)-2,3-dihydroxypropyl] octanoate;ethane
SMILESCC.CCCCCCCC(=O)OC[C@H](O)CO
InChIInChI=1S/C11H22O4.C2H6/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12;1-2/h10,12-13H,2-9H2,1H3;1-2H3/t10-;/m1./s1
InChIKeyKDIHNAHTZWINNK-HNCPQSOCSA-N
MW248.36 g/mol
LogP2.27
Rot. Bonds9

About [(2R)-2,3-dihydroxypropyl] octanoate;ethane

[(2R)-2,3-dihydroxypropyl] octanoate;ethane (PubChem CID 71627387) has the molecular formula C13H28O4 and a molecular weight of 248.36 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] octanoate;ethane.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] octanoate;ethane
PubChem CID71627387
Molecular FormulaC13H28O4
Molecular Weight248.36 g/mol
Exact Mass248.20
IUPAC Name[(2R)-2,3-dihydroxypropyl] octanoate;ethane
SMILESCC.CCCCCCCC(=O)OC[C@H](O)CO
InChIInChI=1S/C11H22O4.C2H6/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12;1-2/h10,12-13H,2-9H2,1H3;1-2H3/t10-;/m1./s1
InChIKeyKDIHNAHTZWINNK-HNCPQSOCSA-N
XLogP2.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-2,3-dihydroxypropyl] octanoate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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;zinc
CID 87251976
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
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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] octanoate;ethane?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] octanoate;ethane (CID 71627387) is [(2R)-2,3-dihydroxypropyl] octanoate;ethane.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] octanoate;ethane?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] octanoate;ethane is CC.CCCCCCCC(=O)OC[C@H](O)CO.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] octanoate;ethane?
The InChIKey is KDIHNAHTZWINNK-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H22O4.C2H6/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12;1-2/h10,12-13H,2-9H2,1H3;1-2H3/t10-;/m1./s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] octanoate;ethane?
[(2R)-2,3-dihydroxypropyl] octanoate;ethane has a molecular weight of 248.36 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] octanoate;ethane is sourced from PubChem (CID 71627387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).