4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde

C13H18O4 — CID 143294869

IUPAC4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCOCCCOC1=C(OC)C=CCC(C=O)=C1
InChIInChI=1S/C13H18O4/c1-15-7-4-8-17-13-9-11(10-14)5-3-6-12(13)16-2/h3,6,9-10H,4-5,7-8H2,1-2H3
InChIKeyIGHCDVGEBKLVQS-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.98
Rot. Bonds7

About 4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde

4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde (PubChem CID 143294869) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
PubChem CID143294869
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCOCCCOC1=C(OC)C=CCC(C=O)=C1
InChIInChI=1S/C13H18O4/c1-15-7-4-8-17-13-9-11(10-14)5-3-6-12(13)16-2/h3,6,9-10H,4-5,7-8H2,1-2H3
InChIKeyIGHCDVGEBKLVQS-UHFFFAOYSA-N
XLogP1.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-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

Related Compounds

3-(2-Fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 130285568
4-(3,4-Difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde
CID 134549351
4-(1-Ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde
CID 143545325
2-Fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde
CID 143712951
Dimethyl 2-(2-prop-2-enoyloxyethyl)oxepine-4,5-dicarboxylate
CID 13551968
(3Z,5E)-5-methoxy-2-methylidenehepta-3,5-dienal
CID 88558378
(2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal
CID 89070122
(2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal
CID 89362926
(2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal
CID 89364840
3-Methoxy-4-methylcyclohepta-1,3,5-triene-1-carbaldehyde
CID 91561885
(E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial
CID 123387142
4,5-Dimethoxy-2-(2-methoxyprop-1-enyl)penta-2,4-dienal
CID 123410369

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde (CID 143294869) is 4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde is COCCCOC1=C(OC)C=CCC(C=O)=C1.
What is the InChIKey of 4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
The InChIKey is IGHCDVGEBKLVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-15-7-4-8-17-13-9-11(10-14)5-3-6-12(13)16-2/h3,6,9-10H,4-5,7-8H2,1-2H3.
What are the key properties of 4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde has a molecular weight of 238.28 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-methoxypropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 143294869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).