5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one

C16H29NO4 — CID 154691402

IUPAC5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one
SMILESCOC(C)(C)CCOC(C)(C)CCN1C(=O)C=CC1(C)O
InChIInChI=1S/C16H29NO4/c1-14(2,20-6)10-12-21-15(3,4)9-11-17-13(18)7-8-16(17,5)19/h7-8,19H,9-12H2,1-6H3
InChIKeyGDXGZLPOONMJRP-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.09
Rot. Bonds8

About 5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one

5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one (PubChem CID 154691402) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one.

Molecular Properties

Compound Name5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one
PubChem CID154691402
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one
SMILESCOC(C)(C)CCOC(C)(C)CCN1C(=O)C=CC1(C)O
InChIInChI=1S/C16H29NO4/c1-14(2,20-6)10-12-21-15(3,4)9-11-17-13(18)7-8-16(17,5)19/h7-8,19H,9-12H2,1-6H3
InChIKeyGDXGZLPOONMJRP-UHFFFAOYSA-N
XLogP2.09
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one
CID 137402571
5-Hydroxy-5-methyl-1-(3-methylbutyl)pyrrol-2-one;3-methoxy-3-methylbutan-1-ol
CID 154691414

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one?
The IUPAC name of 5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one (CID 154691402) is 5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one.
What is the SMILES notation for 5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one?
The canonical SMILES for 5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one is COC(C)(C)CCOC(C)(C)CCN1C(=O)C=CC1(C)O.
What is the InChIKey of 5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one?
The InChIKey is GDXGZLPOONMJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-14(2,20-6)10-12-21-15(3,4)9-11-17-13(18)7-8-16(17,5)19/h7-8,19H,9-12H2,1-6H3.
What are the key properties of 5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one?
5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one has a molecular weight of 299.41 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-5-methylpyrrol-2-one is sourced from PubChem (CID 154691402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).