3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate

C17H20O3 — CID 90860448

IUPAC3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate
SMILESC=CCCCC=CC(C#CC#CC(O)C=C)OC(C)=O
InChIInChI=1S/C17H20O3/c1-4-6-7-8-9-13-17(20-15(3)18)14-11-10-12-16(19)5-2/h4-5,9,13,16-17,19H,1-2,6-8H2,3H3
InChIKeyHLVQUNXVXXEPER-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.38
Rot. Bonds7

About 3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate

3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate (PubChem CID 90860448) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate.

Molecular Properties

Compound Name3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate
PubChem CID90860448
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate
SMILESC=CCCCC=CC(C#CC#CC(O)C=C)OC(C)=O
InChIInChI=1S/C17H20O3/c1-4-6-7-8-9-13-17(20-15(3)18)14-11-10-12-16(19)5-2/h4-5,9,13,16-17,19H,1-2,6-8H2,3H3
InChIKeyHLVQUNXVXXEPER-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.38
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 3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate?
The IUPAC name of 3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate (CID 90860448) is 3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate.
What is the SMILES notation for 3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate?
The canonical SMILES for 3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate is C=CCCCC=CC(C#CC#CC(O)C=C)OC(C)=O.
What is the InChIKey of 3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate?
The InChIKey is HLVQUNXVXXEPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-4-6-7-8-9-13-17(20-15(3)18)14-11-10-12-16(19)5-2/h4-5,9,13,16-17,19H,1-2,6-8H2,3H3.
What are the key properties of 3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate?
3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate has a molecular weight of 272.34 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl acetate is sourced from PubChem (CID 90860448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).