[(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate

C19H29NO3 — CID 58297745

IUPAC[(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate
SMILESC=C/C=C(\C)[C@H]1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C19H29NO3/c1-5-9-14(2)19-15(3)12-13-17(23-16(4)21)10-7-6-8-11-18(22)20-19/h5,9,12-13,15,17,19H,1,6-8,10-11H2,2-4H3,(H,20,22)/b13-12+,14-9+/t15-,17?,19+/m0/s1
InChIKeyCBQVZFXOVHKPRT-YYYGTBBLSA-N
MW319.45 g/mol
LogP3.69
Rot. Bonds3

About [(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate

[(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate (PubChem CID 58297745) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is [(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate
PubChem CID58297745
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name[(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate
SMILESC=C/C=C(\C)[C@H]1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C19H29NO3/c1-5-9-14(2)19-15(3)12-13-17(23-16(4)21)10-7-6-8-11-18(22)20-19/h5,9,12-13,15,17,19H,1,6-8,10-11H2,2-4H3,(H,20,22)/b13-12+,14-9+/t15-,17?,19+/m0/s1
InChIKeyCBQVZFXOVHKPRT-YYYGTBBLSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate (CID 58297745) is [(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate is C=C/C=C(\C)[C@H]1NC(=O)CCCCCC(OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate?
The InChIKey is CBQVZFXOVHKPRT-YYYGTBBLSA-N. The full InChI is InChI=1S/C19H29NO3/c1-5-9-14(2)19-15(3)12-13-17(23-16(4)21)10-7-6-8-11-18(22)20-19/h5,9,12-13,15,17,19H,1,6-8,10-11H2,2-4H3,(H,20,22)/b13-12+,14-9+/t15-,17?,19+/m0/s1.
What are the key properties of [(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate has a molecular weight of 319.45 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 58297745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).