[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate

C21H26O5 — CID 92979959

IUPAC[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate
SMILESCC(=O)OCC[C@@H](/C=C/C=C/C#CC#C/C=C/CO)OC(=O)CC(C)C
InChIInChI=1S/C21H26O5/c1-18(2)17-21(24)26-20(14-16-25-19(3)23)13-11-9-7-5-4-6-8-10-12-15-22/h7,9-13,18,20,22H,14-17H2,1-3H3/b9-7+,12-10+,13-11+/t20-/m1/s1
InChIKeyGZYILNTUJVIQHX-NVRABZTHSA-N
MW358.43 g/mol
LogP2.57
Rot. Bonds9

About [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate

[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate (PubChem CID 92979959) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate
PubChem CID92979959
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate
SMILESCC(=O)OCC[C@@H](/C=C/C=C/C#CC#C/C=C/CO)OC(=O)CC(C)C
InChIInChI=1S/C21H26O5/c1-18(2)17-21(24)26-20(14-16-25-19(3)23)13-11-9-7-5-4-6-8-10-12-15-22/h7,9-13,18,20,22H,14-17H2,1-3H3/b9-7+,12-10+,13-11+/t20-/m1/s1
InChIKeyGZYILNTUJVIQHX-NVRABZTHSA-N
XLogP2.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate
CID 162857112
[(4E,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylbutanoate
CID 5319530
[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate
CID 162973249
[(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate
CID 163072313
[(3S,4E,6E,12E)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate
CID 11544212
[(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate
CID 162984103
[(4E,6E,12E)-3-hydroxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 15081403
[(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate
CID 162966552
[(3R,5Z,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate
CID 163190052
2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate
CID 85159009
[(3S,4E,6E,12E)-3,14-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]tetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate
CID 11585785
14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate
CID 54455185

Frequently Asked Questions

What is the IUPAC name of [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate?
The IUPAC name of [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate (CID 92979959) is [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate?
The canonical SMILES for [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate is CC(=O)OCC[C@@H](/C=C/C=C/C#CC#C/C=C/CO)OC(=O)CC(C)C.
What is the InChIKey of [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate?
The InChIKey is GZYILNTUJVIQHX-NVRABZTHSA-N. The full InChI is InChI=1S/C21H26O5/c1-18(2)17-21(24)26-20(14-16-25-19(3)23)13-11-9-7-5-4-6-8-10-12-15-22/h7,9-13,18,20,22H,14-17H2,1-3H3/b9-7+,12-10+,13-11+/t20-/m1/s1.
What are the key properties of [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate?
[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate has a molecular weight of 358.43 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate is sourced from PubChem (CID 92979959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).