[(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate

C19H28O6 — CID 14466190

IUPAC[(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate
SMILESCC(=O)OC/C(=C\CO)CC/C=C(/CC/C=C(\C)C=O)COC(C)=O
InChIInChI=1S/C19H28O6/c1-15(12-21)6-4-7-18(13-24-16(2)22)8-5-9-19(10-11-20)14-25-17(3)23/h6,8,10,12,20H,4-5,7,9,11,13-14H2,1-3H3/b15-6+,18-8-,19-10-
InChIKeyNYCFYGOJSIWKPN-BVNZSQIGSA-N
MW352.43 g/mol
LogP2.66
Rot. Bonds12

About [(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate

[(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate (PubChem CID 14466190) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate
PubChem CID14466190
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate
SMILESCC(=O)OC/C(=C\CO)CC/C=C(/CC/C=C(\C)C=O)COC(C)=O
InChIInChI=1S/C19H28O6/c1-15(12-21)6-4-7-18(13-24-16(2)22)8-5-9-19(10-11-20)14-25-17(3)23/h6,8,10,12,20H,4-5,7,9,11,13-14H2,1-3H3/b15-6+,18-8-,19-10-
InChIKeyNYCFYGOJSIWKPN-BVNZSQIGSA-N
XLogP2.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate?
The IUPAC name of [(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate (CID 14466190) is [(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate.
What is the SMILES notation for [(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate?
The canonical SMILES for [(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate is CC(=O)OC/C(=C\CO)CC/C=C(/CC/C=C(\C)C=O)COC(C)=O.
What is the InChIKey of [(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate?
The InChIKey is NYCFYGOJSIWKPN-BVNZSQIGSA-N. The full InChI is InChI=1S/C19H28O6/c1-15(12-21)6-4-7-18(13-24-16(2)22)8-5-9-19(10-11-20)14-25-17(3)23/h6,8,10,12,20H,4-5,7,9,11,13-14H2,1-3H3/b15-6+,18-8-,19-10-.
What are the key properties of [(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate?
[(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate has a molecular weight of 352.43 g/mol, XLogP of 2.66, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6Z)-6-(acetyloxymethyl)-8-hydroxy-2-[(E)-4-methyl-5-oxopent-3-enyl]octa-2,6-dienyl] acetate is sourced from PubChem (CID 14466190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).