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

C19H28O3 — CID 86698092

IUPAC[(3S,8R)-8-hydroxyheptadec-1-en-4,6-diyn-3-yl] acetate
SMILESC=C[C@@H](C#CC#C[C@H](O)CCCCCCCCC)OC(C)=O
InChIInChI=1S/C19H28O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,18-19,21H,2,4,6-11,14H2,1,3H3/t18-,19+/m1/s1
InChIKeyPRWWUYQDFKJMBM-MOPGFXCFSA-N
MW304.43 g/mol
LogP3.61
Rot. Bonds10

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

[(3S,8R)-8-hydroxyheptadec-1-en-4,6-diyn-3-yl] acetate (PubChem CID 86698092) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is [(3S,8R)-8-hydroxyheptadec-1-en-4,6-diyn-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R)-8-hydroxyheptadec-1-en-4,6-diyn-3-yl] acetate
PubChem CID86698092
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name[(3S,8R)-8-hydroxyheptadec-1-en-4,6-diyn-3-yl] acetate
SMILESC=C[C@@H](C#CC#C[C@H](O)CCCCCCCCC)OC(C)=O
InChIInChI=1S/C19H28O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,18-19,21H,2,4,6-11,14H2,1,3H3/t18-,19+/m1/s1
InChIKeyPRWWUYQDFKJMBM-MOPGFXCFSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-8-hydroxyheptadec-1-en-4,6-diyn-3-yl] acetate?
The IUPAC name of [(3S,8R)-8-hydroxyheptadec-1-en-4,6-diyn-3-yl] acetate (CID 86698092) is [(3S,8R)-8-hydroxyheptadec-1-en-4,6-diyn-3-yl] acetate.
What is the SMILES notation for [(3S,8R)-8-hydroxyheptadec-1-en-4,6-diyn-3-yl] acetate?
The canonical SMILES for [(3S,8R)-8-hydroxyheptadec-1-en-4,6-diyn-3-yl] acetate is C=C[C@@H](C#CC#C[C@H](O)CCCCCCCCC)OC(C)=O.
What is the InChIKey of [(3S,8R)-8-hydroxyheptadec-1-en-4,6-diyn-3-yl] acetate?
The InChIKey is PRWWUYQDFKJMBM-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H28O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,18-19,21H,2,4,6-11,14H2,1,3H3/t18-,19+/m1/s1.
What are the key properties of [(3S,8R)-8-hydroxyheptadec-1-en-4,6-diyn-3-yl] acetate?
[(3S,8R)-8-hydroxyheptadec-1-en-4,6-diyn-3-yl] acetate has a molecular weight of 304.43 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R)-8-hydroxyheptadec-1-en-4,6-diyn-3-yl] acetate is sourced from PubChem (CID 86698092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).