[(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate

C19H28O5 — CID 162921740

IUPAC[(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate
SMILESC=C[C@H](O)C#CC#C[C@@H](OC(C)=O)[C@H](O)[C@H](O)CCCCCCC
InChIInChI=1S/C19H28O5/c1-4-6-7-8-9-13-17(22)19(23)18(24-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21-23H,2,4,6-9,13H2,1,3H3/t16-,17+,18+,19+/m0/s1
InChIKeyNQAAQLICCMNEOE-WJFTUGDTSA-N
MW336.43 g/mol
LogP1.55
Rot. Bonds10

About [(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate

[(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate (PubChem CID 162921740) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate
PubChem CID162921740
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate
SMILESC=C[C@H](O)C#CC#C[C@@H](OC(C)=O)[C@H](O)[C@H](O)CCCCCCC
InChIInChI=1S/C19H28O5/c1-4-6-7-8-9-13-17(22)19(23)18(24-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21-23H,2,4,6-9,13H2,1,3H3/t16-,17+,18+,19+/m0/s1
InChIKeyNQAAQLICCMNEOE-WJFTUGDTSA-N
XLogP1.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate?
The IUPAC name of [(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate (CID 162921740) is [(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate.
What is the SMILES notation for [(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate?
The canonical SMILES for [(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate is C=C[C@H](O)C#CC#C[C@@H](OC(C)=O)[C@H](O)[C@H](O)CCCCCCC.
What is the InChIKey of [(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate?
The InChIKey is NQAAQLICCMNEOE-WJFTUGDTSA-N. The full InChI is InChI=1S/C19H28O5/c1-4-6-7-8-9-13-17(22)19(23)18(24-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21-23H,2,4,6-9,13H2,1,3H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of [(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate?
[(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate has a molecular weight of 336.43 g/mol, XLogP of 1.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9R,10R)-3,9,10-trihydroxyheptadec-1-en-4,6-diyn-8-yl] acetate is sourced from PubChem (CID 162921740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).