(1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde

C16H24O2 — CID 155934584

IUPAC(1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde
SMILESCOC1/C=C/C(C)(C)C/C=C(\C=O)CC/C=C/1C
InChIInChI=1S/C16H24O2/c1-13-6-5-7-14(12-17)8-10-16(2,3)11-9-15(13)18-4/h6,8-9,11-12,15H,5,7,10H2,1-4H3/b11-9+,13-6+,14-8-
InChIKeyPYRHZACVCUMDGD-USDVSXPUSA-N
MW248.37 g/mol
LogP3.84
Rot. Bonds2

About (1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde

(1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde (PubChem CID 155934584) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde.

Molecular Properties

Compound Name(1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde
PubChem CID155934584
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde
SMILESCOC1/C=C/C(C)(C)C/C=C(\C=O)CC/C=C/1C
InChIInChI=1S/C16H24O2/c1-13-6-5-7-14(12-17)8-10-16(2,3)11-9-15(13)18-4/h6,8-9,11-12,15H,5,7,10H2,1-4H3/b11-9+,13-6+,14-8-
InChIKeyPYRHZACVCUMDGD-USDVSXPUSA-N
XLogP3.84
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 ≤ 53.84
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 (1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde?
The IUPAC name of (1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde (CID 155934584) is (1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde.
What is the SMILES notation for (1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde?
The canonical SMILES for (1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde is COC1/C=C/C(C)(C)C/C=C(\C=O)CC/C=C/1C.
What is the InChIKey of (1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde?
The InChIKey is PYRHZACVCUMDGD-USDVSXPUSA-N. The full InChI is InChI=1S/C16H24O2/c1-13-6-5-7-14(12-17)8-10-16(2,3)11-9-15(13)18-4/h6,8-9,11-12,15H,5,7,10H2,1-4H3/b11-9+,13-6+,14-8-.
What are the key properties of (1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde?
(1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde has a molecular weight of 248.37 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5E,8E)-7-methoxy-4,4,8-trimethylcycloundeca-1,5,8-triene-1-carbaldehyde is sourced from PubChem (CID 155934584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).