(17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal

C34H63NO — CID 170069333

IUPAC(17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal
SMILESCCCCC/C=C\C/C=C\C/C=C/CCCCCCC(CCCCCCCCC=O)CCN(C)CC
InChIInChI=1S/C34H63NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-29-34(31-32-35(3)5-2)30-27-24-21-19-22-25-28-33-36/h9-10,12-13,15-16,33-34H,4-8,11,14,17-32H2,1-3H3/b10-9-,13-12-,16-15+
InChIKeyMMXTWGCYNAMUNU-GRYCKGJYSA-N
MW501.88 g/mol
LogP10.63
Rot. Bonds28

About (17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal

(17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal (PubChem CID 170069333) has the molecular formula C34H63NO and a molecular weight of 501.88 g/mol. Its IUPAC name is (17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal.

Molecular Properties

Compound Name(17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal
PubChem CID170069333
Molecular FormulaC34H63NO
Molecular Weight501.88 g/mol
Exact Mass501.49
IUPAC Name(17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal
SMILESCCCCC/C=C\C/C=C\C/C=C/CCCCCCC(CCCCCCCCC=O)CCN(C)CC
InChIInChI=1S/C34H63NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-29-34(31-32-35(3)5-2)30-27-24-21-19-22-25-28-33-36/h9-10,12-13,15-16,33-34H,4-8,11,14,17-32H2,1-3H3/b10-9-,13-12-,16-15+
InChIKeyMMXTWGCYNAMUNU-GRYCKGJYSA-N
XLogP10.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.88
LogP ≤ 510.63
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal?
The IUPAC name of (17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal (CID 170069333) is (17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal.
What is the SMILES notation for (17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal?
The canonical SMILES for (17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal is CCCCC/C=C\C/C=C\C/C=C/CCCCCCC(CCCCCCCCC=O)CCN(C)CC.
What is the InChIKey of (17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal?
The InChIKey is MMXTWGCYNAMUNU-GRYCKGJYSA-N. The full InChI is InChI=1S/C34H63NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-29-34(31-32-35(3)5-2)30-27-24-21-19-22-25-28-33-36/h9-10,12-13,15-16,33-34H,4-8,11,14,17-32H2,1-3H3/b10-9-,13-12-,16-15+.
What are the key properties of (17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal?
(17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal has a molecular weight of 501.88 g/mol, XLogP of 10.63, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17E,20Z,23Z)-10-[2-[ethyl(methyl)amino]ethyl]nonacosa-17,20,23-trienal is sourced from PubChem (CID 170069333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).