(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid

C34H63NO4 — CID 118061575

IUPAC(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCN(C)C
InChIInChI=1S/C34H63NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-27-32(39-34(38)30-26-31-35(2)3)28-24-21-19-22-25-29-33(36)37/h8-9,11-12,32H,4-7,10,13-31H2,1-3H3,(H,36,37)/b9-8-,12-11-
InChIKeyRQMXCAVAXGLFRI-MURFETPASA-N
MW549.88 g/mol
LogP9.65
Rot. Bonds29

About (19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid

(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid (PubChem CID 118061575) has the molecular formula C34H63NO4 and a molecular weight of 549.88 g/mol. Its IUPAC name is (19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid.

Molecular Properties

Compound Name(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
PubChem CID118061575
Molecular FormulaC34H63NO4
Molecular Weight549.88 g/mol
Exact Mass549.48
IUPAC Name(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCN(C)C
InChIInChI=1S/C34H63NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-27-32(39-34(38)30-26-31-35(2)3)28-24-21-19-22-25-29-33(36)37/h8-9,11-12,32H,4-7,10,13-31H2,1-3H3,(H,36,37)/b9-8-,12-11-
InChIKeyRQMXCAVAXGLFRI-MURFETPASA-N
XLogP9.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.88
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid with MolForge

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Related Compounds

(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134743648
14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134722549
7-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid
CID 134742457
8-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetradecanoic acid
CID 134724532
9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
CID 138222259
7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid
CID 134720756
17-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetracosanoic acid
CID 134733306

Frequently Asked Questions

What is the IUPAC name of (19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid?
The IUPAC name of (19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid (CID 118061575) is (19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid.
What is the SMILES notation for (19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid?
The canonical SMILES for (19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCN(C)C.
What is the InChIKey of (19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid?
The InChIKey is RQMXCAVAXGLFRI-MURFETPASA-N. The full InChI is InChI=1S/C34H63NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-27-32(39-34(38)30-26-31-35(2)3)28-24-21-19-22-25-29-33(36)37/h8-9,11-12,32H,4-7,10,13-31H2,1-3H3,(H,36,37)/b9-8-,12-11-.
What are the key properties of (19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid?
(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid has a molecular weight of 549.88 g/mol, XLogP of 9.65, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid is sourced from PubChem (CID 118061575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).