methyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate

C15H30O5 — CID 102429718

IUPACmethyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate
SMILESCCCCCCCCC[C@H](O)C[C@@H](O)[C@H](O)C(=O)OC
InChIInChI=1S/C15H30O5/c1-3-4-5-6-7-8-9-10-12(16)11-13(17)14(18)15(19)20-2/h12-14,16-18H,3-11H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyRMZHRCHXTBTPGS-MJBXVCDLSA-N
MW290.40 g/mol
LogP1.77
Rot. Bonds12

About methyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate

methyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate (PubChem CID 102429718) has the molecular formula C15H30O5 and a molecular weight of 290.40 g/mol. Its IUPAC name is methyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate.

Molecular Properties

Compound Namemethyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate
PubChem CID102429718
Molecular FormulaC15H30O5
Molecular Weight290.40 g/mol
Exact Mass290.21
IUPAC Namemethyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate
SMILESCCCCCCCCC[C@H](O)C[C@@H](O)[C@H](O)C(=O)OC
InChIInChI=1S/C15H30O5/c1-3-4-5-6-7-8-9-10-12(16)11-13(17)14(18)15(19)20-2/h12-14,16-18H,3-11H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyRMZHRCHXTBTPGS-MJBXVCDLSA-N
XLogP1.77
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate?
The IUPAC name of methyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate (CID 102429718) is methyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate.
What is the SMILES notation for methyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate?
The canonical SMILES for methyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate is CCCCCCCCC[C@H](O)C[C@@H](O)[C@H](O)C(=O)OC.
What is the InChIKey of methyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate?
The InChIKey is RMZHRCHXTBTPGS-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H30O5/c1-3-4-5-6-7-8-9-10-12(16)11-13(17)14(18)15(19)20-2/h12-14,16-18H,3-11H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of methyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate?
methyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate has a molecular weight of 290.40 g/mol, XLogP of 1.77, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,5S)-2,3,5-trihydroxytetradecanoate is sourced from PubChem (CID 102429718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).