3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one

C14H18O4 — CID 15699630

IUPAC3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one
SMILESC=CCCCC(C=C)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C14H18O4/c1-3-5-6-7-10(4-2)14-13(17)12(16)8-11(9-15)18-14/h3-4,8,10,15,17H,1-2,5-7,9H2
InChIKeyNTHDWOMHTZNDBG-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.46
Rot. Bonds7

About 3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one (PubChem CID 15699630) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one
PubChem CID15699630
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one
SMILESC=CCCCC(C=C)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C14H18O4/c1-3-5-6-7-10(4-2)14-13(17)12(16)8-11(9-15)18-14/h3-4,8,10,15,17H,1-2,5-7,9H2
InChIKeyNTHDWOMHTZNDBG-UHFFFAOYSA-N
XLogP2.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one (CID 15699630) is 3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one is C=CCCCC(C=C)c1oc(CO)cc(=O)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one?
The InChIKey is NTHDWOMHTZNDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-5-6-7-10(4-2)14-13(17)12(16)8-11(9-15)18-14/h3-4,8,10,15,17H,1-2,5-7,9H2.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one has a molecular weight of 250.29 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-octa-1,7-dien-3-ylpyran-4-one is sourced from PubChem (CID 15699630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).