(11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione

C13H20O4 — CID 122497441

IUPAC(11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione
SMILES[2H]/C1=C(/C)CCOC(=O)CCCCC(=O)OCC1
InChIInChI=1S/C13H20O4/c1-11-5-4-9-16-12(14)6-2-3-7-13(15)17-10-8-11/h5H,2-4,6-10H2,1H3/b11-5+/i5D
InChIKeyKSECUONSMSTCNH-RNFLBNKSSA-N
MW241.31 g/mol
LogP2.37
Rot. Bonds

About (11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione

(11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione (PubChem CID 122497441) has the molecular formula C13H20O4 and a molecular weight of 241.31 g/mol. Its IUPAC name is (11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione.

Molecular Properties

Compound Name(11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione
PubChem CID122497441
Molecular FormulaC13H20O4
Molecular Weight241.31 g/mol
Exact Mass241.14
IUPAC Name(11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione
SMILES[2H]/C1=C(/C)CCOC(=O)CCCCC(=O)OCC1
InChIInChI=1S/C13H20O4/c1-11-5-4-9-16-12(14)6-2-3-7-13(15)17-10-8-11/h5H,2-4,6-10H2,1H3/b11-5+/i5D
InChIKeyKSECUONSMSTCNH-RNFLBNKSSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione?
The IUPAC name of (11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione (CID 122497441) is (11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione.
What is the SMILES notation for (11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione?
The canonical SMILES for (11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione is [2H]/C1=C(/C)CCOC(=O)CCCCC(=O)OCC1.
What is the InChIKey of (11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione?
The InChIKey is KSECUONSMSTCNH-RNFLBNKSSA-N. The full InChI is InChI=1S/C13H20O4/c1-11-5-4-9-16-12(14)6-2-3-7-13(15)17-10-8-11/h5H,2-4,6-10H2,1H3/b11-5+/i5D.
What are the key properties of (11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione?
(11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione has a molecular weight of 241.31 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-deuterio-12-methyl-1,8-dioxacyclotetradec-11-ene-2,7-dione is sourced from PubChem (CID 122497441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).