[9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate

C22H33NO4 — CID 57013899

IUPAC[9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate
SMILESCC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CC#N)CCC1=O
InChIInChI=1S/C22H33NO4/c1-16(2)8-10-20(27-18(4)24)17(3)7-6-13-22(5)21(25)11-9-19(12-14-23)15-26-22/h8,12,17,20H,6-7,9-11,13,15H2,1-5H3/t17?,20?,22-/m0/s1
InChIKeyPPEOGEGWXJPNFU-QVHXHXEWSA-N
MW375.51 g/mol
LogP4.67
Rot. Bonds8

About [9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate

[9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate (PubChem CID 57013899) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is [9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate.

Molecular Properties

Compound Name[9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate
PubChem CID57013899
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name[9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate
SMILESCC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CC#N)CCC1=O
InChIInChI=1S/C22H33NO4/c1-16(2)8-10-20(27-18(4)24)17(3)7-6-13-22(5)21(25)11-9-19(12-14-23)15-26-22/h8,12,17,20H,6-7,9-11,13,15H2,1-5H3/t17?,20?,22-/m0/s1
InChIKeyPPEOGEGWXJPNFU-QVHXHXEWSA-N
XLogP4.67
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate?
The IUPAC name of [9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate (CID 57013899) is [9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate.
What is the SMILES notation for [9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate?
The canonical SMILES for [9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate is CC(=O)OC(CC=C(C)C)C(C)CCC[C@]1(C)OCC(=CC#N)CCC1=O.
What is the InChIKey of [9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate?
The InChIKey is PPEOGEGWXJPNFU-QVHXHXEWSA-N. The full InChI is InChI=1S/C22H33NO4/c1-16(2)8-10-20(27-18(4)24)17(3)7-6-13-22(5)21(25)11-9-19(12-14-23)15-26-22/h8,12,17,20H,6-7,9-11,13,15H2,1-5H3/t17?,20?,22-/m0/s1.
What are the key properties of [9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate?
[9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate has a molecular weight of 375.51 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2S)-6-(cyanomethylidene)-2-methyl-3-oxooxepan-2-yl]-2,6-dimethylnon-2-en-5-yl] acetate is sourced from PubChem (CID 57013899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).