(20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid

C35H67NO2 — CID 146462834

IUPAC(20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(=O)O)CCN(C)C(C)C
InChIInChI=1S/C35H67NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-28-34(31-32-36(4)33(2)3)29-26-23-20-21-24-27-30-35(37)38/h9-10,12-13,33-34H,5-8,11,14-32H2,1-4H3,(H,37,38)/b10-9-,13-12-
InChIKeyRKOOYBYMRMZZIE-UTJQPWESSA-N
MW533.93 g/mol
LogP11.13
Rot. Bonds29

About (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid

(20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid (PubChem CID 146462834) has the molecular formula C35H67NO2 and a molecular weight of 533.93 g/mol. Its IUPAC name is (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid.

Molecular Properties

Compound Name(20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid
PubChem CID146462834
Molecular FormulaC35H67NO2
Molecular Weight533.93 g/mol
Exact Mass533.52
IUPAC Name(20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(=O)O)CCN(C)C(C)C
InChIInChI=1S/C35H67NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-28-34(31-32-36(4)33(2)3)29-26-23-20-21-24-27-30-35(37)38/h9-10,12-13,33-34H,5-8,11,14-32H2,1-4H3,(H,37,38)/b10-9-,13-12-
InChIKeyRKOOYBYMRMZZIE-UTJQPWESSA-N
XLogP11.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.93
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
(7Z,13Z,16Z)-docosa-7,13,16-trienoic acid
CID 52922002
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid
CID 52921800

Frequently Asked Questions

What is the IUPAC name of (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid?
The IUPAC name of (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid (CID 146462834) is (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid.
What is the SMILES notation for (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid?
The canonical SMILES for (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(=O)O)CCN(C)C(C)C.
What is the InChIKey of (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid?
The InChIKey is RKOOYBYMRMZZIE-UTJQPWESSA-N. The full InChI is InChI=1S/C35H67NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-28-34(31-32-36(4)33(2)3)29-26-23-20-21-24-27-30-35(37)38/h9-10,12-13,33-34H,5-8,11,14-32H2,1-4H3,(H,37,38)/b10-9-,13-12-.
What are the key properties of (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid?
(20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid has a molecular weight of 533.93 g/mol, XLogP of 11.13, 29 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (20Z,23Z)-10-[2-[methyl(propan-2-yl)amino]ethyl]nonacosa-20,23-dienoic acid is sourced from PubChem (CID 146462834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).