methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate

C18H31NO4 — CID 102424874

IUPACmethyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate
SMILESCCCC/C(=C\CC(C)C)C(C(C)C(=O)OC)N1CCOC1=O
InChIInChI=1S/C18H31NO4/c1-6-7-8-15(10-9-13(2)3)16(14(4)17(20)22-5)19-11-12-23-18(19)21/h10,13-14,16H,6-9,11-12H2,1-5H3/b15-10+
InChIKeyYURNNXPJGHOPPP-XNTDXEJSSA-N
MW325.45 g/mol
LogP3.78
Rot. Bonds9

About methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate

methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate (PubChem CID 102424874) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate.

Molecular Properties

Compound Namemethyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate
PubChem CID102424874
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Namemethyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate
SMILESCCCC/C(=C\CC(C)C)C(C(C)C(=O)OC)N1CCOC1=O
InChIInChI=1S/C18H31NO4/c1-6-7-8-15(10-9-13(2)3)16(14(4)17(20)22-5)19-11-12-23-18(19)21/h10,13-14,16H,6-9,11-12H2,1-5H3/b15-10+
InChIKeyYURNNXPJGHOPPP-XNTDXEJSSA-N
XLogP3.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
CID 135005523
[(Z,2R)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octadec-9-enyl] acetate
CID 21631146
tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate
CID 101421560
tert-butyl (4S)-2,2-dimethyl-4-[(4-oxocyclohexen-1-yl)methyl]-1,3-oxazolidine-3-carboxylate
CID 132532548

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate?
The IUPAC name of methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate (CID 102424874) is methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate.
What is the SMILES notation for methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate?
The canonical SMILES for methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate is CCCC/C(=C\CC(C)C)C(C(C)C(=O)OC)N1CCOC1=O.
What is the InChIKey of methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate?
The InChIKey is YURNNXPJGHOPPP-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H31NO4/c1-6-7-8-15(10-9-13(2)3)16(14(4)17(20)22-5)19-11-12-23-18(19)21/h10,13-14,16H,6-9,11-12H2,1-5H3/b15-10+.
What are the key properties of methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate?
methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate has a molecular weight of 325.45 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate is sourced from PubChem (CID 102424874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).