[(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate

C21H24O5 — CID 163072313

IUPAC[(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate
SMILESCC(=O)OCC[C@@H](/C=C\C=C/C#CC#C/C=C/CO)OC(=O)C=C(C)C
InChIInChI=1S/C21H24O5/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/h7,9-13,17,20,22H,14-16H2,1-3H3/b9-7-,12-10+,13-11-/t20-/m1/s1
InChIKeyCQDVFBMTEZFKKY-HAWFITQUSA-N
MW356.42 g/mol
LogP2.49
Rot. Bonds8

About [(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate

[(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate (PubChem CID 163072313) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate
PubChem CID163072313
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name[(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate
SMILESCC(=O)OCC[C@@H](/C=C\C=C/C#CC#C/C=C/CO)OC(=O)C=C(C)C
InChIInChI=1S/C21H24O5/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/h7,9-13,17,20,22H,14-16H2,1-3H3/b9-7-,12-10+,13-11-/t20-/m1/s1
InChIKeyCQDVFBMTEZFKKY-HAWFITQUSA-N
XLogP2.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate
CID 92979959
[(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)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate
CID 11544212
[(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate
CID 162966552
14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate
CID 54455185
2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate
CID 85159009
[(3R,5Z,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate
CID 163190052
[(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate
CID 162971088

Frequently Asked Questions

What is the IUPAC name of [(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate?
The IUPAC name of [(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate (CID 163072313) is [(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate is CC(=O)OCC[C@@H](/C=C\C=C/C#CC#C/C=C/CO)OC(=O)C=C(C)C.
What is the InChIKey of [(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate?
The InChIKey is CQDVFBMTEZFKKY-HAWFITQUSA-N. The full InChI is InChI=1S/C21H24O5/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/h7,9-13,17,20,22H,14-16H2,1-3H3/b9-7-,12-10+,13-11-/t20-/m1/s1.
What are the key properties of [(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate?
[(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate has a molecular weight of 356.42 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 163072313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).