3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one

C18H24O4 — CID 11822857

IUPAC3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one
SMILESC/C=C/C=C/CCCC/C=C/c1cc(OC)c(CO)c(=O)o1
InChIInChI=1S/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+
InChIKeyFAKIZFXTXMMNRM-JHHIBIJLSA-N
MW304.39 g/mol
LogP3.85
Rot. Bonds9

About 3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one

3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one (PubChem CID 11822857) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one
PubChem CID11822857
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one
SMILESC/C=C/C=C/CCCC/C=C/c1cc(OC)c(CO)c(=O)o1
InChIInChI=1S/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+
InChIKeyFAKIZFXTXMMNRM-JHHIBIJLSA-N
XLogP3.85
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.85
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 3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one?
The IUPAC name of 3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one (CID 11822857) is 3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one?
The canonical SMILES for 3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one is C/C=C/C=C/CCCC/C=C/c1cc(OC)c(CO)c(=O)o1.
What is the InChIKey of 3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one?
The InChIKey is FAKIZFXTXMMNRM-JHHIBIJLSA-N. The full InChI is InChI=1S/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+.
What are the key properties of 3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one?
3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one has a molecular weight of 304.39 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-methoxy-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-2-one is sourced from PubChem (CID 11822857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).