[(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane

C21H40O4 — CID 159816453

IUPAC[(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane
SMILESC#CCCCCCCCCCCC[C@H](O)C[C@H](O)COC(C)=O.CC
InChIInChI=1S/C19H34O4.C2H6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20;1-2/h1,18-19,21-22H,4-16H2,2H3;1-2H3/t18-,19-;/m0./s1
InChIKeyNLRHDUDTUCXGGB-HLRBRJAUSA-N
MW356.55 g/mol
LogP4.61
Rot. Bonds15

About [(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane

[(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane (PubChem CID 159816453) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is [(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane.

Molecular Properties

Compound Name[(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane
PubChem CID159816453
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name[(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane
SMILESC#CCCCCCCCCCCC[C@H](O)C[C@H](O)COC(C)=O.CC
InChIInChI=1S/C19H34O4.C2H6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20;1-2/h1,18-19,21-22H,4-16H2,2H3;1-2H3/t18-,19-;/m0./s1
InChIKeyNLRHDUDTUCXGGB-HLRBRJAUSA-N
XLogP4.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane?
The IUPAC name of [(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane (CID 159816453) is [(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane.
What is the SMILES notation for [(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane?
The canonical SMILES for [(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane is C#CCCCCCCCCCCC[C@H](O)C[C@H](O)COC(C)=O.CC.
What is the InChIKey of [(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane?
The InChIKey is NLRHDUDTUCXGGB-HLRBRJAUSA-N. The full InChI is InChI=1S/C19H34O4.C2H6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20;1-2/h1,18-19,21-22H,4-16H2,2H3;1-2H3/t18-,19-;/m0./s1.
What are the key properties of [(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane?
[(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane has a molecular weight of 356.55 g/mol, XLogP of 4.61, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane is sourced from PubChem (CID 159816453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).