methyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate

C14H22O2 — CID 12586574

IUPACmethyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate
SMILESCOC(=O)/C1=C/C=C/CCCCCCCC1
InChIInChI=1S/C14H22O2/c1-16-14(15)13-11-9-7-5-3-2-4-6-8-10-12-13/h7,9,11H,2-6,8,10,12H2,1H3/b9-7+,13-11+
InChIKeyCXLOYJRGOCQTGN-PTSVWTKZSA-N
MW222.33 g/mol
LogP3.78
Rot. Bonds1

About methyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate

methyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate (PubChem CID 12586574) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is methyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate
PubChem CID12586574
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namemethyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate
SMILESCOC(=O)/C1=C/C=C/CCCCCCCC1
InChIInChI=1S/C14H22O2/c1-16-14(15)13-11-9-7-5-3-2-4-6-8-10-12-13/h7,9,11H,2-6,8,10,12H2,1H3/b9-7+,13-11+
InChIKeyCXLOYJRGOCQTGN-PTSVWTKZSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate?
The IUPAC name of methyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate (CID 12586574) is methyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate is COC(=O)/C1=C/C=C/CCCCCCCC1.
What is the InChIKey of methyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate?
The InChIKey is CXLOYJRGOCQTGN-PTSVWTKZSA-N. The full InChI is InChI=1S/C14H22O2/c1-16-14(15)13-11-9-7-5-3-2-4-6-8-10-12-13/h7,9,11H,2-6,8,10,12H2,1H3/b9-7+,13-11+.
What are the key properties of methyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate?
methyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate is sourced from PubChem (CID 12586574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).