(3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione

C12H18O3 — CID 11769751

IUPAC(3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione
SMILESCC1CCCCCCC(=O)/C=C/C(=O)O1
InChIInChI=1S/C12H18O3/c1-10-6-4-2-3-5-7-11(13)8-9-12(14)15-10/h8-10H,2-7H2,1H3/b9-8+
InChIKeyXETYGXGLGYXEIT-CMDGGOBGSA-N
MW210.27 g/mol
LogP2.40
Rot. Bonds

About (3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione

(3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione (PubChem CID 11769751) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione.

Molecular Properties

Compound Name(3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione
PubChem CID11769751
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione
SMILESCC1CCCCCCC(=O)/C=C/C(=O)O1
InChIInChI=1S/C12H18O3/c1-10-6-4-2-3-5-7-11(13)8-9-12(14)15-10/h8-10H,2-7H2,1H3/b9-8+
InChIKeyXETYGXGLGYXEIT-CMDGGOBGSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione?
The IUPAC name of (3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione (CID 11769751) is (3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione.
What is the SMILES notation for (3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione?
The canonical SMILES for (3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione is CC1CCCCCCC(=O)/C=C/C(=O)O1.
What is the InChIKey of (3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione?
The InChIKey is XETYGXGLGYXEIT-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H18O3/c1-10-6-4-2-3-5-7-11(13)8-9-12(14)15-10/h8-10H,2-7H2,1H3/b9-8+.
What are the key properties of (3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione?
(3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione has a molecular weight of 210.27 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-12-methyl-1-oxacyclododec-3-ene-2,5-dione is sourced from PubChem (CID 11769751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).