ethyl (3R,5R)-3,5-dihydroxydecanoate

C12H24O4 — CID 121009238

IUPACethyl (3R,5R)-3,5-dihydroxydecanoate
SMILESCCCCC[C@@H](O)C[C@@H](O)CC(=O)OCC
InChIInChI=1S/C12H24O4/c1-3-5-6-7-10(13)8-11(14)9-12(15)16-4-2/h10-11,13-14H,3-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyNWGVUALPDYDQRZ-GHMZBOCLSA-N
MW232.32 g/mol
LogP1.63
Rot. Bonds9

About ethyl (3R,5R)-3,5-dihydroxydecanoate

ethyl (3R,5R)-3,5-dihydroxydecanoate (PubChem CID 121009238) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is ethyl (3R,5R)-3,5-dihydroxydecanoate.

Molecular Properties

Compound Nameethyl (3R,5R)-3,5-dihydroxydecanoate
PubChem CID121009238
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Nameethyl (3R,5R)-3,5-dihydroxydecanoate
SMILESCCCCC[C@@H](O)C[C@@H](O)CC(=O)OCC
InChIInChI=1S/C12H24O4/c1-3-5-6-7-10(13)8-11(14)9-12(15)16-4-2/h10-11,13-14H,3-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyNWGVUALPDYDQRZ-GHMZBOCLSA-N
XLogP1.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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

methyl (3R,5S)-3,5-dihydroxyoctadecanoate
CID 102207188
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 5-hydroxyhexadecanoate
CID 171612820
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl (Z)-3-hydroxyoctadec-9-enoate
CID 169441967
methyl (3S,5S)-3,5-dihydroxynonanoate
CID 101496571
ethyl (3R)-3,7-dihydroxyheptanoate
CID 11252487
(3R,5R)-3,5-dihydroxydocosanoic acid
CID 102203188
ethyl (5R)-5-hydroxynonanoate
CID 118890324
ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate
CID 24766229
ethyl (Z,3R)-3-hydroxytetradec-7-enoate
CID 24881362
octadecyl 3-hydroxydocosanoate
CID 139650749

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5R)-3,5-dihydroxydecanoate?
The IUPAC name of ethyl (3R,5R)-3,5-dihydroxydecanoate (CID 121009238) is ethyl (3R,5R)-3,5-dihydroxydecanoate.
What is the SMILES notation for ethyl (3R,5R)-3,5-dihydroxydecanoate?
The canonical SMILES for ethyl (3R,5R)-3,5-dihydroxydecanoate is CCCCC[C@@H](O)C[C@@H](O)CC(=O)OCC.
What is the InChIKey of ethyl (3R,5R)-3,5-dihydroxydecanoate?
The InChIKey is NWGVUALPDYDQRZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H24O4/c1-3-5-6-7-10(13)8-11(14)9-12(15)16-4-2/h10-11,13-14H,3-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of ethyl (3R,5R)-3,5-dihydroxydecanoate?
ethyl (3R,5R)-3,5-dihydroxydecanoate has a molecular weight of 232.32 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R)-3,5-dihydroxydecanoate is sourced from PubChem (CID 121009238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).