3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione

C13H21NO3 — CID 123664676

IUPAC3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILESCC1COC(=O)C(C)(C)CC=CCCC(=O)N1
InChIInChI=1S/C13H21NO3/c1-10-9-17-12(16)13(2,3)8-6-4-5-7-11(15)14-10/h4,6,10H,5,7-9H2,1-3H3,(H,14,15)
InChIKeyRVSFVEYCBPALMC-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.80
Rot. Bonds

About 3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione

3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (PubChem CID 123664676) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

Molecular Properties

Compound Name3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
PubChem CID123664676
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILESCC1COC(=O)C(C)(C)CC=CCCC(=O)N1
InChIInChI=1S/C13H21NO3/c1-10-9-17-12(16)13(2,3)8-6-4-5-7-11(15)14-10/h4,6,10H,5,7-9H2,1-3H3,(H,14,15)
InChIKeyRVSFVEYCBPALMC-UHFFFAOYSA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The IUPAC name of 3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (CID 123664676) is 3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.
What is the SMILES notation for 3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The canonical SMILES for 3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is CC1COC(=O)C(C)(C)CC=CCCC(=O)N1.
What is the InChIKey of 3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The InChIKey is RVSFVEYCBPALMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10-9-17-12(16)13(2,3)8-6-4-5-7-11(15)14-10/h4,6,10H,5,7-9H2,1-3H3,(H,14,15).
What are the key properties of 3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione has a molecular weight of 239.31 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,11-trimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is sourced from PubChem (CID 123664676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).