4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde

C23H37NO — CID 126662538

IUPAC4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde
SMILESC=C/C(=C\C=C(/C)CCCCCCN(C)CC)C1=CCC(C=O)CC1
InChIInChI=1S/C23H37NO/c1-5-22(23-16-13-21(19-25)14-17-23)15-12-20(3)11-9-7-8-10-18-24(4)6-2/h5,12,15-16,19,21H,1,6-11,13-14,17-18H2,2-4H3/b20-12+,22-15+
InChIKeyGEIJXQSGTRPCJC-XIDOOLDJSA-N
MW343.56 g/mol
LogP5.87
Rot. Bonds12

About 4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde

4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde (PubChem CID 126662538) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is 4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde
PubChem CID126662538
Molecular FormulaC23H37NO
Molecular Weight343.56 g/mol
Exact Mass343.29
IUPAC Name4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde
SMILESC=C/C(=C\C=C(/C)CCCCCCN(C)CC)C1=CCC(C=O)CC1
InChIInChI=1S/C23H37NO/c1-5-22(23-16-13-21(19-25)14-17-23)15-12-20(3)11-9-7-8-10-18-24(4)6-2/h5,12,15-16,19,21H,1,6-11,13-14,17-18H2,2-4H3/b20-12+,22-15+
InChIKeyGEIJXQSGTRPCJC-XIDOOLDJSA-N
XLogP5.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde (CID 126662538) is 4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde is C=C/C(=C\C=C(/C)CCCCCCN(C)CC)C1=CCC(C=O)CC1.
What is the InChIKey of 4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde?
The InChIKey is GEIJXQSGTRPCJC-XIDOOLDJSA-N. The full InChI is InChI=1S/C23H37NO/c1-5-22(23-16-13-21(19-25)14-17-23)15-12-20(3)11-9-7-8-10-18-24(4)6-2/h5,12,15-16,19,21H,1,6-11,13-14,17-18H2,2-4H3/b20-12+,22-15+.
What are the key properties of 4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde?
4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde has a molecular weight of 343.56 g/mol, XLogP of 5.87, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 126662538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).