2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one

C17H29NO4 — CID 137402571

IUPAC2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one
SMILESC=CCOC(C)(C)CCOC(C)(C)CCN1C(=O)C=CC1O
InChIInChI=1S/C17H29NO4/c1-6-12-21-17(4,5)10-13-22-16(2,3)9-11-18-14(19)7-8-15(18)20/h6-8,14,19H,1,9-13H2,2-5H3
InChIKeyIQGUXTNZIWKOQF-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.26
Rot. Bonds10

About 2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one

2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one (PubChem CID 137402571) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one
PubChem CID137402571
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one
SMILESC=CCOC(C)(C)CCOC(C)(C)CCN1C(=O)C=CC1O
InChIInChI=1S/C17H29NO4/c1-6-12-21-17(4,5)10-13-22-16(2,3)9-11-18-14(19)7-8-15(18)20/h6-8,14,19H,1,9-13H2,2-5H3
InChIKeyIQGUXTNZIWKOQF-UHFFFAOYSA-N
XLogP2.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 129196549
CID 129196549
CID 153557157
CID 153557157
CID 154691402
CID 154691402
CID 170966267
CID 170966267

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one?
The IUPAC name of 2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one (CID 137402571) is 2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one.
What is the SMILES notation for 2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one?
The canonical SMILES for 2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one is C=CCOC(C)(C)CCOC(C)(C)CCN1C(=O)C=CC1O.
What is the InChIKey of 2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one?
The InChIKey is IQGUXTNZIWKOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-6-12-21-17(4,5)10-13-22-16(2,3)9-11-18-14(19)7-8-15(18)20/h6-8,14,19H,1,9-13H2,2-5H3.
What are the key properties of 2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one?
2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one has a molecular weight of 311.42 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[3-methyl-3-(3-methyl-3-prop-2-enoxybutoxy)butyl]-2H-pyrrol-5-one is sourced from PubChem (CID 137402571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).