1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate

C30H53FN2O5 — CID 143232936

IUPAC1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate
SMILESCC/C=C(\C/C=C\CF)CN1CCCCCC1=O.CCC(C)/C=C/C(CCC(C=O)OC)OC(C)=O.CN
InChIInChI=1S/C15H24FNO.C14H24O4.CH5N/c1-2-8-14(9-5-6-11-16)13-17-12-7-3-4-10-15(17)18;1-5-11(2)6-7-13(18-12(3)16)8-9-14(10-15)17-4;1-2/h5-6,8H,2-4,7,9-13H2,1H3;6-7,10-11,13-14H,5,8-9H2,1-4H3;2H2,1H3/b6-5-,14-8+;7-6+;
InChIKeySBRMIBKMNZJNNY-HYYLUIHVSA-N
MW540.76 g/mol
LogP5.73
Rot. Bonds15

About 1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate

1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate (PubChem CID 143232936) has the molecular formula C30H53FN2O5 and a molecular weight of 540.76 g/mol. Its IUPAC name is 1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate.

Molecular Properties

Compound Name1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate
PubChem CID143232936
Molecular FormulaC30H53FN2O5
Molecular Weight540.76 g/mol
Exact Mass540.39
IUPAC Name1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate
SMILESCC/C=C(\C/C=C\CF)CN1CCCCCC1=O.CCC(C)/C=C/C(CCC(C=O)OC)OC(C)=O.CN
InChIInChI=1S/C15H24FNO.C14H24O4.CH5N/c1-2-8-14(9-5-6-11-16)13-17-12-7-3-4-10-15(17)18;1-5-11(2)6-7-13(18-12(3)16)8-9-14(10-15)17-4;1-2/h5-6,8H,2-4,7,9-13H2,1H3;6-7,10-11,13-14H,5,8-9H2,1-4H3;2H2,1H3/b6-5-,14-8+;7-6+;
InChIKeySBRMIBKMNZJNNY-HYYLUIHVSA-N
XLogP5.73
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.76
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate?
The IUPAC name of 1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate (CID 143232936) is 1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate.
What is the SMILES notation for 1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate?
The canonical SMILES for 1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate is CC/C=C(\C/C=C\CF)CN1CCCCCC1=O.CCC(C)/C=C/C(CCC(C=O)OC)OC(C)=O.CN.
What is the InChIKey of 1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate?
The InChIKey is SBRMIBKMNZJNNY-HYYLUIHVSA-N. The full InChI is InChI=1S/C15H24FNO.C14H24O4.CH5N/c1-2-8-14(9-5-6-11-16)13-17-12-7-3-4-10-15(17)18;1-5-11(2)6-7-13(18-12(3)16)8-9-14(10-15)17-4;1-2/h5-6,8H,2-4,7,9-13H2,1H3;6-7,10-11,13-14H,5,8-9H2,1-4H3;2H2,1H3/b6-5-,14-8+;7-6+;.
What are the key properties of 1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate?
1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate has a molecular weight of 540.76 g/mol, XLogP of 5.73, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one;methanamine;[(E)-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate is sourced from PubChem (CID 143232936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).