6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione

C14H19NO3 — CID 90734914

IUPAC6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione
SMILESCC(C)C1(CCc2cc[nH]c2)CC(=O)CC(=O)O1
InChIInChI=1S/C14H19NO3/c1-10(2)14(5-3-11-4-6-15-9-11)8-12(16)7-13(17)18-14/h4,6,9-10,15H,3,5,7-8H2,1-2H3
InChIKeyGBKFNLRYTVITBU-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.25
Rot. Bonds4

About 6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione

6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione (PubChem CID 90734914) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione
PubChem CID90734914
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione
SMILESCC(C)C1(CCc2cc[nH]c2)CC(=O)CC(=O)O1
InChIInChI=1S/C14H19NO3/c1-10(2)14(5-3-11-4-6-15-9-11)8-12(16)7-13(17)18-14/h4,6,9-10,15H,3,5,7-8H2,1-2H3
InChIKeyGBKFNLRYTVITBU-UHFFFAOYSA-N
XLogP2.25
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione
CID 54504157
6-ethyl-6-propan-2-yloxane-2,4-dione
CID 57185306
6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 54469199
ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile
CID 142828062
6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
CID 10401223
2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
CID 54677050
2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
CID 54571678
6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione
CID 54004534
3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 91218168
4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
CID 54682274
3-pentyl-1H-pyrrole
CID 15599581
6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione
CID 68865846

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione (CID 90734914) is 6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione is CC(C)C1(CCc2cc[nH]c2)CC(=O)CC(=O)O1.
What is the InChIKey of 6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione?
The InChIKey is GBKFNLRYTVITBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)14(5-3-11-4-6-15-9-11)8-12(16)7-13(17)18-14/h4,6,9-10,15H,3,5,7-8H2,1-2H3.
What are the key properties of 6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione?
6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione has a molecular weight of 249.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 90734914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).