[2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium

C9H11O4+ — CID 134859185

IUPAC[2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium
SMILES[H]/[O+]=c1\cc(CO)occ1OCC=C
InChIInChI=1S/C9H10O4/c1-2-3-12-9-6-13-7(5-10)4-8(9)11/h2,4,6,10H,1,3,5H2/p+1
InChIKeyZGNSJRVYNZMFOW-UHFFFAOYSA-O
MW183.18 g/mol
LogP0.34
Rot. Bonds4

About [2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium

[2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium (PubChem CID 134859185) has the molecular formula C9H11O4+ and a molecular weight of 183.18 g/mol. Its IUPAC name is [2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium.

Molecular Properties

Compound Name[2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium
PubChem CID134859185
Molecular FormulaC9H11O4+
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name[2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium
SMILES[H]/[O+]=c1\cc(CO)occ1OCC=C
InChIInChI=1S/C9H10O4/c1-2-3-12-9-6-13-7(5-10)4-8(9)11/h2,4,6,10H,1,3,5H2/p+1
InChIKeyZGNSJRVYNZMFOW-UHFFFAOYSA-O
XLogP0.34
TPSA64.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Kojic Acid
CID 3840
2-(hydroxymethyl)-5-methoxy-4H-pyran-4-one
CID 234556
3-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
CID 9869622
Bikojic acid
CID 89014314
3-hydroxy-2-(hydroxymethyl)-6-methyl-4H-pyran-4-one
CID 10511097
5-Methoxy-2-(methoxymethyl)-4-pyranone
CID 3252046
Ascopyrone M
CID 9855505
6-Ethoxycarbonyl-3-hydroxy-4-oxo-pyran-2-carboxylic acid
CID 3010940
4H-Pyran-2-carboxylic acid, 6-(ethoxymethyl)-3-hydroxy-4-oxo-
CID 3010946
(6s)-6-(Hydroxymethyl)-2h-pyran-3(6h)-one
CID 129746657
3-Hydroxy-2,6-bis(hydroxymethyl)-4-pyrone
CID 2747691
4H-Pyran-4-one, 2-BuOMe-5-hydroxy-
CID 9990313

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium?
The IUPAC name of [2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium (CID 134859185) is [2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium.
What is the SMILES notation for [2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium?
The canonical SMILES for [2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium is [H]/[O+]=c1\cc(CO)occ1OCC=C.
What is the InChIKey of [2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium?
The InChIKey is ZGNSJRVYNZMFOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10O4/c1-2-3-12-9-6-13-7(5-10)4-8(9)11/h2,4,6,10H,1,3,5H2/p+1.
What are the key properties of [2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium?
[2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium has a molecular weight of 183.18 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium is sourced from PubChem (CID 134859185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).