1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate

C16H27NO4 — CID 143964286

IUPAC1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate
SMILESC/C=C(\C=C/C(C)CN1CCCC1=O)OC.COC(C)=O
InChIInChI=1S/C13H21NO2.C3H6O2/c1-4-12(16-3)8-7-11(2)10-14-9-5-6-13(14)15;1-3(4)5-2/h4,7-8,11H,5-6,9-10H2,1-3H3;1-2H3/b8-7-,12-4+;
InChIKeyRHCNKXPHDWOXBN-MSWHDJOZSA-N
MW297.40 g/mol
LogP2.53
Rot. Bonds5

About 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate

1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate (PubChem CID 143964286) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate.

Molecular Properties

Compound Name1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate
PubChem CID143964286
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate
SMILESC/C=C(\C=C/C(C)CN1CCCC1=O)OC.COC(C)=O
InChIInChI=1S/C13H21NO2.C3H6O2/c1-4-12(16-3)8-7-11(2)10-14-9-5-6-13(14)15;1-3(4)5-2/h4,7-8,11H,5-6,9-10H2,1-3H3;1-2H3/b8-7-,12-4+;
InChIKeyRHCNKXPHDWOXBN-MSWHDJOZSA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate?
The IUPAC name of 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate (CID 143964286) is 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate.
What is the SMILES notation for 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate?
The canonical SMILES for 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate is C/C=C(\C=C/C(C)CN1CCCC1=O)OC.COC(C)=O.
What is the InChIKey of 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate?
The InChIKey is RHCNKXPHDWOXBN-MSWHDJOZSA-N. The full InChI is InChI=1S/C13H21NO2.C3H6O2/c1-4-12(16-3)8-7-11(2)10-14-9-5-6-13(14)15;1-3(4)5-2/h4,7-8,11H,5-6,9-10H2,1-3H3;1-2H3/b8-7-,12-4+;.
What are the key properties of 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate?
1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate has a molecular weight of 297.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-5-methoxy-2-methylhepta-3,5-dienyl]pyrrolidin-2-one;methyl acetate is sourced from PubChem (CID 143964286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).