6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one

C18H26O5 — CID 162397360

IUPAC6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one
SMILESCOc1cc(/C=C/CCCC/C=C/C(O)C(C)O)oc(=O)c1C
InChIInChI=1S/C18H26O5/c1-13-17(22-3)12-15(23-18(13)21)10-8-6-4-5-7-9-11-16(20)14(2)19/h8-12,14,16,19-20H,4-7H2,1-3H3/b10-8+,11-9+
InChIKeyNOGDADGYWXZDNF-GFULKKFKSA-N
MW322.40 g/mol
LogP2.83
Rot. Bonds9

About 6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one

6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one (PubChem CID 162397360) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one
PubChem CID162397360
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one
SMILESCOc1cc(/C=C/CCCC/C=C/C(O)C(C)O)oc(=O)c1C
InChIInChI=1S/C18H26O5/c1-13-17(22-3)12-15(23-18(13)21)10-8-6-4-5-7-9-11-16(20)14(2)19/h8-12,14,16,19-20H,4-7H2,1-3H3/b10-8+,11-9+
InChIKeyNOGDADGYWXZDNF-GFULKKFKSA-N
XLogP2.83
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one (CID 162397360) is 6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one is COc1cc(/C=C/CCCC/C=C/C(O)C(C)O)oc(=O)c1C.
What is the InChIKey of 6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one?
The InChIKey is NOGDADGYWXZDNF-GFULKKFKSA-N. The full InChI is InChI=1S/C18H26O5/c1-13-17(22-3)12-15(23-18(13)21)10-8-6-4-5-7-9-11-16(20)14(2)19/h8-12,14,16,19-20H,4-7H2,1-3H3/b10-8+,11-9+.
What are the key properties of 6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one?
6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one has a molecular weight of 322.40 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,7E)-9,10-dihydroxyundeca-1,7-dienyl]-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 162397360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).