3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal

C28H38O2 — CID 123406867

IUPAC3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal
SMILESCCC1=C(OC)C=CC=CC(C)=CC=CCC(CCC=O)CC=CC=C(C)C=CC1
InChIInChI=1S/C28H38O2/c1-5-27-21-12-17-25(3)15-7-10-19-26(20-13-23-29)18-9-6-14-24(2)16-8-11-22-28(27)30-4/h6-12,14-17,22-23,26H,5,13,18-21H2,1-4H3
InChIKeyFJRQIIRKNLCOBB-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.75
Rot. Bonds5

About 3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal

3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal (PubChem CID 123406867) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal.

Molecular Properties

Compound Name3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal
PubChem CID123406867
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal
SMILESCCC1=C(OC)C=CC=CC(C)=CC=CCC(CCC=O)CC=CC=C(C)C=CC1
InChIInChI=1S/C28H38O2/c1-5-27-21-12-17-25(3)15-7-10-19-26(20-13-23-29)18-9-6-14-24(2)16-8-11-22-28(27)30-4/h6-12,14-17,22-23,26H,5,13,18-21H2,1-4H3
InChIKeyFJRQIIRKNLCOBB-UHFFFAOYSA-N
XLogP7.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal with MolForge

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Related Compounds

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CID 143909499
2-(4-Methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde
CID 121223692
4-Methoxy-1,5-di(propan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde
CID 88209269
4-Methoxy-1,8a-dihydronaphthalene-1-carbaldehyde
CID 88943222
3-[(3E,5E,7E,9E,11E,14E,16Z,18E)-12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl]propanal
CID 89368771
3-[(4-Ethoxycyclohexa-2,4-dien-1-yl)methyl]pentan-2-one
CID 90689919
2-[(4-Ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal
CID 91107633
8-Methoxy-3-methyl-5-methylidenenona-6,8-dien-2-one
CID 91443099
3-(4-Ethoxycyclohexa-2,4-dien-1-yl)propanal
CID 91547732
3-[(3E,5Z)-4-methoxy-3,5-dimethyl-2-methylidenehepta-3,5-dienyl]pentane-2,4-dione
CID 130181446
(3E,4Z,7Z,9R)-4-ethyl-3-(1-hydroxyethylidene)-7-methoxy-9,11-dimethyldodeca-4,7-dienal
CID 134319322

Frequently Asked Questions

What is the IUPAC name of 3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal?
The IUPAC name of 3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal (CID 123406867) is 3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal.
What is the SMILES notation for 3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal?
The canonical SMILES for 3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal is CCC1=C(OC)C=CC=CC(C)=CC=CCC(CCC=O)CC=CC=C(C)C=CC1.
What is the InChIKey of 3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal?
The InChIKey is FJRQIIRKNLCOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-5-27-21-12-17-25(3)15-7-10-19-26(20-13-23-29)18-9-6-14-24(2)16-8-11-22-28(27)30-4/h6-12,14-17,22-23,26H,5,13,18-21H2,1-4H3.
What are the key properties of 3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal?
3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal has a molecular weight of 406.61 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal is sourced from PubChem (CID 123406867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).