1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one

C13H21NO4 — CID 167176025

IUPAC1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)CCOCCN1C(=O)C=CC1O
InChIInChI=1S/C13H21NO4/c1-13(2,3)10(15)6-8-18-9-7-14-11(16)4-5-12(14)17/h4-5,11,16H,6-9H2,1-3H3
InChIKeyPCBLFCDGXRJZMZ-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.73
Rot. Bonds6

About 1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one

1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one (PubChem CID 167176025) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one
PubChem CID167176025
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)CCOCCN1C(=O)C=CC1O
InChIInChI=1S/C13H21NO4/c1-13(2,3)10(15)6-8-18-9-7-14-11(16)4-5-12(14)17/h4-5,11,16H,6-9H2,1-3H3
InChIKeyPCBLFCDGXRJZMZ-UHFFFAOYSA-N
XLogP0.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one (CID 167176025) is 1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one is CC(C)(C)C(=O)CCOCCN1C(=O)C=CC1O.
What is the InChIKey of 1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one?
The InChIKey is PCBLFCDGXRJZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)10(15)6-8-18-9-7-14-11(16)4-5-12(14)17/h4-5,11,16H,6-9H2,1-3H3.
What are the key properties of 1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one?
1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one has a molecular weight of 255.31 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-dimethyl-3-oxopentoxy)ethyl]-2-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 167176025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).