(5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal

C22H39NO — CID 144956501

IUPAC(5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal
SMILESC=C/C=C(\C=C/C)C(CCC=O)CN(C(C)(C)CC)C(C)(C)CC
InChIInChI=1S/C22H39NO/c1-9-14-19(15-10-2)20(16-13-17-24)18-23(21(5,6)11-3)22(7,8)12-4/h9-10,14-15,17,20H,1,11-13,16,18H2,2-8H3/b15-10-,19-14+
InChIKeyFFUWBECBZPAGNM-CTRXFBHTSA-N
MW333.56 g/mol
LogP5.95
Rot. Bonds12

About (5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal

(5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal (PubChem CID 144956501) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is (5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal.

Molecular Properties

Compound Name(5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal
PubChem CID144956501
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name(5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal
SMILESC=C/C=C(\C=C/C)C(CCC=O)CN(C(C)(C)CC)C(C)(C)CC
InChIInChI=1S/C22H39NO/c1-9-14-19(15-10-2)20(16-13-17-24)18-23(21(5,6)11-3)22(7,8)12-4/h9-10,14-15,17,20H,1,11-13,16,18H2,2-8H3/b15-10-,19-14+
InChIKeyFFUWBECBZPAGNM-CTRXFBHTSA-N
XLogP5.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal with MolForge

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Related Compounds

4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde
CID 126662538
5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal
CID 138658038
3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal
CID 141127521
3-[1-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]piperidin-4-yl]propanal
CID 142202510
3-[[1-Cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene
CID 143715219
6-[2-(Dimethylamino)ethyl]-5-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 144472692
(7Z,9Z)-10,12-dimethyl-14-[methyl(propan-2-yl)amino]tetradeca-7,9-dienal
CID 174095582
(6E,8Z)-11-(dimethylamino)-2,4,8-trimethylundeca-6,8-dienal
CID 142177266
3-[[1-Cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal
CID 143715220
5-[[(8E,10E)-2-methylhexadeca-8,10-dienyl]-[(9E,11E)-2-methylhexadeca-9,11-dienyl]amino]pentanal
CID 166078522

Frequently Asked Questions

What is the IUPAC name of (5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal?
The IUPAC name of (5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal (CID 144956501) is (5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal.
What is the SMILES notation for (5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal?
The canonical SMILES for (5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal is C=C/C=C(\C=C/C)C(CCC=O)CN(C(C)(C)CC)C(C)(C)CC.
What is the InChIKey of (5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal?
The InChIKey is FFUWBECBZPAGNM-CTRXFBHTSA-N. The full InChI is InChI=1S/C22H39NO/c1-9-14-19(15-10-2)20(16-13-17-24)18-23(21(5,6)11-3)22(7,8)12-4/h9-10,14-15,17,20H,1,11-13,16,18H2,2-8H3/b15-10-,19-14+.
What are the key properties of (5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal?
(5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal has a molecular weight of 333.56 g/mol, XLogP of 5.95, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal is sourced from PubChem (CID 144956501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).