methyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate

C8H12O4 — CID 139026615

IUPACmethyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate
SMILESCOC(=O)C1(CO)CC=CCO1
InChIInChI=1S/C8H12O4/c1-11-7(10)8(6-9)4-2-3-5-12-8/h2-3,9H,4-6H2,1H3
InChIKeySKLGLCDFXVLJMB-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.13
Rot. Bonds2

About methyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate

methyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate (PubChem CID 139026615) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate
PubChem CID139026615
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate
SMILESCOC(=O)C1(CO)CC=CCO1
InChIInChI=1S/C8H12O4/c1-11-7(10)8(6-9)4-2-3-5-12-8/h2-3,9H,4-6H2,1H3
InChIKeySKLGLCDFXVLJMB-UHFFFAOYSA-N
XLogP-0.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate?
The IUPAC name of methyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate (CID 139026615) is methyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate.
What is the SMILES notation for methyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate?
The canonical SMILES for methyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate is COC(=O)C1(CO)CC=CCO1.
What is the InChIKey of methyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate?
The InChIKey is SKLGLCDFXVLJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-11-7(10)8(6-9)4-2-3-5-12-8/h2-3,9H,4-6H2,1H3.
What are the key properties of methyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate?
methyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate has a molecular weight of 172.18 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate is sourced from PubChem (CID 139026615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).