9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate

C19H28O4 — CID 131752729

IUPAC9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate
SMILESC=CC(O)C#CC#CCC(O)C(CCCCCCC)OC(C)=O
InChIInChI=1S/C19H28O4/c1-4-6-7-8-12-15-19(23-16(3)20)18(22)14-11-9-10-13-17(21)5-2/h5,17-19,21-22H,2,4,6-8,12,14-15H2,1,3H3
InChIKeyPNELZYLPPYPWTP-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.58
Rot. Bonds10

About 9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate

9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate (PubChem CID 131752729) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate.

Molecular Properties

Compound Name9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate
PubChem CID131752729
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate
SMILESC=CC(O)C#CC#CCC(O)C(CCCCCCC)OC(C)=O
InChIInChI=1S/C19H28O4/c1-4-6-7-8-12-15-19(23-16(3)20)18(22)14-11-9-10-13-17(21)5-2/h5,17-19,21-22H,2,4,6-8,12,14-15H2,1,3H3
InChIKeyPNELZYLPPYPWTP-UHFFFAOYSA-N
XLogP2.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate?
The IUPAC name of 9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate (CID 131752729) is 9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate.
What is the SMILES notation for 9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate?
The canonical SMILES for 9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate is C=CC(O)C#CC#CCC(O)C(CCCCCCC)OC(C)=O.
What is the InChIKey of 9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate?
The InChIKey is PNELZYLPPYPWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-6-7-8-12-15-19(23-16(3)20)18(22)14-11-9-10-13-17(21)5-2/h5,17-19,21-22H,2,4,6-8,12,14-15H2,1,3H3.
What are the key properties of 9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate?
9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate has a molecular weight of 320.43 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate is sourced from PubChem (CID 131752729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).