6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one

C17H24O4 — CID 163161664

IUPAC6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one
SMILESCOc1cc(/C=C/C=C/CCCCC[C@H](C)O)oc(=O)c1
InChIInChI=1S/C17H24O4/c1-14(18)10-8-6-4-3-5-7-9-11-15-12-16(20-2)13-17(19)21-15/h5,7,9,11-14,18H,3-4,6,8,10H2,1-2H3/b7-5+,11-9+/t14-/m0/s1
InChIKeyRFXHPNBIUMGYFL-FDFHLZPTSA-N
MW292.38 g/mol
LogP3.55
Rot. Bonds9

About 6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one

6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one (PubChem CID 163161664) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one
PubChem CID163161664
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one
SMILESCOc1cc(/C=C/C=C/CCCCC[C@H](C)O)oc(=O)c1
InChIInChI=1S/C17H24O4/c1-14(18)10-8-6-4-3-5-7-9-11-15-12-16(20-2)13-17(19)21-15/h5,7,9,11-14,18H,3-4,6,8,10H2,1-2H3/b7-5+,11-9+/t14-/m0/s1
InChIKeyRFXHPNBIUMGYFL-FDFHLZPTSA-N
XLogP3.55
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one?
The IUPAC name of 6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one (CID 163161664) is 6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one.
What is the SMILES notation for 6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one?
The canonical SMILES for 6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one is COc1cc(/C=C/C=C/CCCCC[C@H](C)O)oc(=O)c1.
What is the InChIKey of 6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one?
The InChIKey is RFXHPNBIUMGYFL-FDFHLZPTSA-N. The full InChI is InChI=1S/C17H24O4/c1-14(18)10-8-6-4-3-5-7-9-11-15-12-16(20-2)13-17(19)21-15/h5,7,9,11-14,18H,3-4,6,8,10H2,1-2H3/b7-5+,11-9+/t14-/m0/s1.
What are the key properties of 6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one?
6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one has a molecular weight of 292.38 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E,10S)-10-hydroxyundeca-1,3-dienyl]-4-methoxypyran-2-one is sourced from PubChem (CID 163161664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).