5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one

C17H23NO5 — CID 87861641

IUPAC5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one
SMILESCC(C)CCn1c(C=O)ccc1CO.Cc1occc(=O)c1O
InChIInChI=1S/C11H17NO2.C6H6O3/c1-9(2)5-6-12-10(7-13)3-4-11(12)8-14;1-4-6(8)5(7)2-3-9-4/h3-4,7,9,14H,5-6,8H2,1-2H3;2-3,8H,1H3
InChIKeyGVXSKSVNPKTLSO-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.49
Rot. Bonds5

About 5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one

5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one (PubChem CID 87861641) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one
PubChem CID87861641
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one
SMILESCC(C)CCn1c(C=O)ccc1CO.Cc1occc(=O)c1O
InChIInChI=1S/C11H17NO2.C6H6O3/c1-9(2)5-6-12-10(7-13)3-4-11(12)8-14;1-4-6(8)5(7)2-3-9-4/h3-4,7,9,14H,5-6,8H2,1-2H3;2-3,8H,1H3
InChIKeyGVXSKSVNPKTLSO-UHFFFAOYSA-N
XLogP2.49
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one?
The IUPAC name of 5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one (CID 87861641) is 5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one.
What is the SMILES notation for 5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one?
The canonical SMILES for 5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one is CC(C)CCn1c(C=O)ccc1CO.Cc1occc(=O)c1O.
What is the InChIKey of 5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one?
The InChIKey is GVXSKSVNPKTLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2.C6H6O3/c1-9(2)5-6-12-10(7-13)3-4-11(12)8-14;1-4-6(8)5(7)2-3-9-4/h3-4,7,9,14H,5-6,8H2,1-2H3;2-3,8H,1H3.
What are the key properties of 5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one?
5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one has a molecular weight of 321.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-(3-methylbutyl)pyrrole-2-carbaldehyde;3-hydroxy-2-methylpyran-4-one is sourced from PubChem (CID 87861641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).