3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde

C20H28O3 — CID 170147078

IUPAC3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(C)C=C2CCCC(COCC3=CC(C=O)CC=C3)(C2)C1
InChIInChI=1S/C20H28O3/c1-19(22-2)10-18-7-4-8-20(11-18,14-19)15-23-13-17-6-3-5-16(9-17)12-21/h3,6,9-10,12,16H,4-5,7-8,11,13-15H2,1-2H3
InChIKeyIMDRLUQSMJZKBF-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.00
Rot. Bonds6

About 3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde

3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 170147078) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID170147078
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(C)C=C2CCCC(COCC3=CC(C=O)CC=C3)(C2)C1
InChIInChI=1S/C20H28O3/c1-19(22-2)10-18-7-4-8-20(11-18,14-19)15-23-13-17-6-3-5-16(9-17)12-21/h3,6,9-10,12,16H,4-5,7-8,11,13-15H2,1-2H3
InChIKeyIMDRLUQSMJZKBF-UHFFFAOYSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde (CID 170147078) is 3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde is COC1(C)C=C2CCCC(COCC3=CC(C=O)CC=C3)(C2)C1.
What is the InChIKey of 3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is IMDRLUQSMJZKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-19(22-2)10-18-7-4-8-20(11-18,14-19)15-23-13-17-6-3-5-16(9-17)12-21/h3,6,9-10,12,16H,4-5,7-8,11,13-15H2,1-2H3.
What are the key properties of 3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde?
3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 316.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 170147078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).