(1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene

C16H28O — CID 102054965

IUPAC(1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene
SMILESCOC1CC/C(C)=C/CC/C=C(\C)CCC1C
InChIInChI=1S/C16H28O/c1-13-7-5-6-8-14(2)10-12-16(17-4)15(3)11-9-13/h7-8,15-16H,5-6,9-12H2,1-4H3/b13-7+,14-8+
InChIKeyKVUDYRZHDCHPGF-FNCQTZNRSA-N
MW236.40 g/mol
LogP4.88
Rot. Bonds1

About (1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene

(1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene (PubChem CID 102054965) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene.

Molecular Properties

Compound Name(1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene
PubChem CID102054965
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene
SMILESCOC1CC/C(C)=C/CC/C=C(\C)CCC1C
InChIInChI=1S/C16H28O/c1-13-7-5-6-8-14(2)10-12-16(17-4)15(3)11-9-13/h7-8,15-16H,5-6,9-12H2,1-4H3/b13-7+,14-8+
InChIKeyKVUDYRZHDCHPGF-FNCQTZNRSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene?
The IUPAC name of (1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene (CID 102054965) is (1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene.
What is the SMILES notation for (1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene?
The canonical SMILES for (1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene is COC1CC/C(C)=C/CC/C=C(\C)CCC1C.
What is the InChIKey of (1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene?
The InChIKey is KVUDYRZHDCHPGF-FNCQTZNRSA-N. The full InChI is InChI=1S/C16H28O/c1-13-7-5-6-8-14(2)10-12-16(17-4)15(3)11-9-13/h7-8,15-16H,5-6,9-12H2,1-4H3/b13-7+,14-8+.
What are the key properties of (1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene?
(1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene has a molecular weight of 236.40 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E)-9-methoxy-1,6,10-trimethylcyclododeca-1,5-diene is sourced from PubChem (CID 102054965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).