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

C20H31NO3 — CID 58297724

IUPAC[(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate
SMILESC=C/C=C(\C)C1[C@@H](C)/C=C/C(OC(C)=O)CCCCCC(=O)N1C
InChIInChI=1S/C20H31NO3/c1-6-10-15(2)20-16(3)13-14-18(24-17(4)22)11-8-7-9-12-19(23)21(20)5/h6,10,13-14,16,18,20H,1,7-9,11-12H2,2-5H3/b14-13+,15-10+/t16-,18?,20?/m0/s1
InChIKeyMATDIGZKAPPJAB-NUIOLKGRSA-N
MW333.47 g/mol
LogP4.03
Rot. Bonds3

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

[(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate (PubChem CID 58297724) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is [(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate
PubChem CID58297724
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name[(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate
SMILESC=C/C=C(\C)C1[C@@H](C)/C=C/C(OC(C)=O)CCCCCC(=O)N1C
InChIInChI=1S/C20H31NO3/c1-6-10-15(2)20-16(3)13-14-18(24-17(4)22)11-8-7-9-12-19(23)21(20)5/h6,10,13-14,16,18,20H,1,7-9,11-12H2,2-5H3/b14-13+,15-10+/t16-,18?,20?/m0/s1
InChIKeyMATDIGZKAPPJAB-NUIOLKGRSA-N
XLogP4.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
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 [(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate (CID 58297724) is [(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate is C=C/C=C(\C)C1[C@@H](C)/C=C/C(OC(C)=O)CCCCCC(=O)N1C.
What is the InChIKey of [(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate?
The InChIKey is MATDIGZKAPPJAB-NUIOLKGRSA-N. The full InChI is InChI=1S/C20H31NO3/c1-6-10-15(2)20-16(3)13-14-18(24-17(4)22)11-8-7-9-12-19(23)21(20)5/h6,10,13-14,16,18,20H,1,7-9,11-12H2,2-5H3/b14-13+,15-10+/t16-,18?,20?/m0/s1.
What are the key properties of [(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate?
[(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate has a molecular weight of 333.47 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 58297724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).