[(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate

C17H22O3 — CID 162845169

IUPAC[(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate
SMILESC=C[C@H](O)C#CC#C/C=C/[C@@H](CCCCC)OC(C)=O
InChIInChI=1S/C17H22O3/c1-4-6-9-13-17(20-15(3)18)14-11-8-7-10-12-16(19)5-2/h5,11,14,16-17,19H,2,4,6,9,13H2,1,3H3/b14-11+/t16-,17+/m0/s1
InChIKeyDHRILYPSUUVCTB-RRWNYDGOSA-N
MW274.36 g/mol
LogP2.61
Rot. Bonds7

About [(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate

[(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate (PubChem CID 162845169) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate.

Molecular Properties

Compound Name[(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate
PubChem CID162845169
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate
SMILESC=C[C@H](O)C#CC#C/C=C/[C@@H](CCCCC)OC(C)=O
InChIInChI=1S/C17H22O3/c1-4-6-9-13-17(20-15(3)18)14-11-8-7-10-12-16(19)5-2/h5,11,14,16-17,19H,2,4,6,9,13H2,1,3H3/b14-11+/t16-,17+/m0/s1
InChIKeyDHRILYPSUUVCTB-RRWNYDGOSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.61
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 [(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate?
The IUPAC name of [(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate (CID 162845169) is [(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate.
What is the SMILES notation for [(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate?
The canonical SMILES for [(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate is C=C[C@H](O)C#CC#C/C=C/[C@@H](CCCCC)OC(C)=O.
What is the InChIKey of [(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate?
The InChIKey is DHRILYPSUUVCTB-RRWNYDGOSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-6-9-13-17(20-15(3)18)14-11-8-7-10-12-16(19)5-2/h5,11,14,16-17,19H,2,4,6,9,13H2,1,3H3/b14-11+/t16-,17+/m0/s1.
What are the key properties of [(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate?
[(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate has a molecular weight of 274.36 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7E,13S)-13-hydroxypentadeca-7,14-dien-9,11-diyn-6-yl] acetate is sourced from PubChem (CID 162845169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).