(2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one

C21H32O4 — CID 11681792

IUPAC(2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCC/C=C\C/C=C\C[C@H](O)C(/C=C/[C@@H]1C/C=C\CCCC(=O)O1)OC
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-11-14-19(22)20(24-2)17-16-18-13-10-8-9-12-15-21(23)25-18/h4-5,7-8,10-11,16-20,22H,3,6,9,12-15H2,1-2H3/b5-4-,10-8-,11-7-,17-16+/t18-,19-,20?/m0/s1
InChIKeyQXHLHGKKWDCOOY-PUVVKPRFSA-N
MW348.48 g/mol
LogP4.26
Rot. Bonds9

About (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one

(2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 11681792) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID11681792
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCC/C=C\C/C=C\C[C@H](O)C(/C=C/[C@@H]1C/C=C\CCCC(=O)O1)OC
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-11-14-19(22)20(24-2)17-16-18-13-10-8-9-12-15-21(23)25-18/h4-5,7-8,10-11,16-20,22H,3,6,9,12-15H2,1-2H3/b5-4-,10-8-,11-7-,17-16+/t18-,19-,20?/m0/s1
InChIKeyQXHLHGKKWDCOOY-PUVVKPRFSA-N
XLogP4.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one (CID 11681792) is (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is CC/C=C\C/C=C\C[C@H](O)C(/C=C/[C@@H]1C/C=C\CCCC(=O)O1)OC.
What is the InChIKey of (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is QXHLHGKKWDCOOY-PUVVKPRFSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-4-5-6-7-11-14-19(22)20(24-2)17-16-18-13-10-8-9-12-15-21(23)25-18/h4-5,7-8,10-11,16-20,22H,3,6,9,12-15H2,1-2H3/b5-4-,10-8-,11-7-,17-16+/t18-,19-,20?/m0/s1.
What are the key properties of (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one?
(2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 348.48 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4Z)-2-[(1E,4S,6Z,9Z)-4-hydroxy-3-methoxydodeca-1,6,9-trienyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 11681792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).