3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde

C16H24O2 — CID 85248008

IUPAC3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde
SMILESCOC1C=C(C=O)CCC=C(C)CCC=C(C)C1
InChIInChI=1S/C16H24O2/c1-13-6-4-8-14(2)10-16(18-3)11-15(12-17)9-5-7-13/h7-8,11-12,16H,4-6,9-10H2,1-3H3
InChIKeyNJHOIWKUIZAKAD-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.98
Rot. Bonds2

About 3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde

3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde (PubChem CID 85248008) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde.

Molecular Properties

Compound Name3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde
PubChem CID85248008
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde
SMILESCOC1C=C(C=O)CCC=C(C)CCC=C(C)C1
InChIInChI=1S/C16H24O2/c1-13-6-4-8-14(2)10-16(18-3)11-15(12-17)9-5-7-13/h7-8,11-12,16H,4-6,9-10H2,1-3H3
InChIKeyNJHOIWKUIZAKAD-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde?
The IUPAC name of 3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde (CID 85248008) is 3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde.
What is the SMILES notation for 3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde?
The canonical SMILES for 3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde is COC1C=C(C=O)CCC=C(C)CCC=C(C)C1.
What is the InChIKey of 3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde?
The InChIKey is NJHOIWKUIZAKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-13-6-4-8-14(2)10-16(18-3)11-15(12-17)9-5-7-13/h7-8,11-12,16H,4-6,9-10H2,1-3H3.
What are the key properties of 3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde?
3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde has a molecular weight of 248.37 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde is sourced from PubChem (CID 85248008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).