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

C28H38O2 — CID 89368771

IUPAC3-[(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
SMILESCC/C1=C(OC)/C=C/C=C/C(C)=C/C=C/CC(CCC=O)C/C=C/C=C(C)\C=C\C1
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/b9-6+,10-7+,16-8+,17-12+,22-11+,24-14+,25-15-,28-27+
InChIKeyFJRQIIRKNLCOBB-RHNBGPPUSA-N
MW406.61 g/mol
LogP7.75
Rot. Bonds5

About 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

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 (PubChem CID 89368771) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID89368771
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name3-[(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
SMILESCC/C1=C(OC)/C=C/C=C/C(C)=C/C=C/CC(CCC=O)C/C=C/C=C(C)\C=C\C1
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/b9-6+,10-7+,16-8+,17-12+,22-11+,24-14+,25-15-,28-27+
InChIKeyFJRQIIRKNLCOBB-RHNBGPPUSA-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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C1=C(OC)/C=C/C=C/C(C)=C/C=C/CC(CCC=O)C/C=C/C=C(C)\C=C\C1.
What is the InChIKey of 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?
The InChIKey is FJRQIIRKNLCOBB-RHNBGPPUSA-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/b9-6+,10-7+,16-8+,17-12+,22-11+,24-14+,25-15-,28-27+.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 89368771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).