5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one

C16H29NO2 — CID 59911325

IUPAC5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one
SMILESC/C=C\C1CC(=O)N(C)C1C(C)C(C)(CCC)OC
InChIInChI=1S/C16H29NO2/c1-7-9-13-11-14(18)17(5)15(13)12(3)16(4,19-6)10-8-2/h7,9,12-13,15H,8,10-11H2,1-6H3/b9-7-
InChIKeyJDXAJPGNTQZFSH-CLFYSBASSA-N
MW267.41 g/mol
LogP3.25
Rot. Bonds6

About 5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one

5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one (PubChem CID 59911325) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one
PubChem CID59911325
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one
SMILESC/C=C\C1CC(=O)N(C)C1C(C)C(C)(CCC)OC
InChIInChI=1S/C16H29NO2/c1-7-9-13-11-14(18)17(5)15(13)12(3)16(4,19-6)10-8-2/h7,9,12-13,15H,8,10-11H2,1-6H3/b9-7-
InChIKeyJDXAJPGNTQZFSH-CLFYSBASSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
CID 135005523
(4S,5R)-5-[(2S)-3,3-dimethylhexan-2-yl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one
CID 60089408
methyl (2S)-2-[(9R,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]butanoate
CID 53304451
3-(Methoxymethyl)-5-methyl-1-(2-methylpyrrolidin-1-yl)non-8-en-1-one
CID 144697927

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one?
The IUPAC name of 5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one (CID 59911325) is 5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one?
The canonical SMILES for 5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one is C/C=C\C1CC(=O)N(C)C1C(C)C(C)(CCC)OC.
What is the InChIKey of 5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one?
The InChIKey is JDXAJPGNTQZFSH-CLFYSBASSA-N. The full InChI is InChI=1S/C16H29NO2/c1-7-9-13-11-14(18)17(5)15(13)12(3)16(4,19-6)10-8-2/h7,9,12-13,15H,8,10-11H2,1-6H3/b9-7-.
What are the key properties of 5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one?
5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one has a molecular weight of 267.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-3-methylhexan-2-yl)-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 59911325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).