(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid

C36H69NO4 — CID 90008950

IUPAC(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
SMILESCCCCCCCCCC(CCCCCCCCCC/C=C\CCCCCCCC(=O)O)OC(=O)CCCN(C)C
InChIInChI=1S/C36H69NO4/c1-4-5-6-7-19-22-25-29-34(41-36(40)32-28-33-37(2)3)30-26-23-20-17-15-13-11-9-8-10-12-14-16-18-21-24-27-31-35(38)39/h10,12,34H,4-9,11,13-33H2,1-3H3,(H,38,39)/b12-10-
InChIKeyBZDVTLUSULDTKK-BENRWUELSA-N
MW579.95 g/mol
LogP10.65
Rot. Bonds32

About (Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid

(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid (PubChem CID 90008950) has the molecular formula C36H69NO4 and a molecular weight of 579.95 g/mol. Its IUPAC name is (Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid.

Molecular Properties

Compound Name(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
PubChem CID90008950
Molecular FormulaC36H69NO4
Molecular Weight579.95 g/mol
Exact Mass579.52
IUPAC Name(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
SMILESCCCCCCCCCC(CCCCCCCCCC/C=C\CCCCCCCC(=O)O)OC(=O)CCCN(C)C
InChIInChI=1S/C36H69NO4/c1-4-5-6-7-19-22-25-29-34(41-36(40)32-28-33-37(2)3)30-26-23-20-17-15-13-11-9-8-10-12-14-16-18-21-24-27-31-35(38)39/h10,12,34H,4-9,11,13-33H2,1-3H3,(H,38,39)/b12-10-
InChIKeyBZDVTLUSULDTKK-BENRWUELSA-N
XLogP10.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.95
LogP ≤ 510.65
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'}

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Related Compounds

(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
CID 118061575
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid
CID 138179799
15-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134752971
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447

Frequently Asked Questions

What is the IUPAC name of (Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid?
The IUPAC name of (Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid (CID 90008950) is (Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid.
What is the SMILES notation for (Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid?
The canonical SMILES for (Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid is CCCCCCCCCC(CCCCCCCCCC/C=C\CCCCCCCC(=O)O)OC(=O)CCCN(C)C.
What is the InChIKey of (Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid?
The InChIKey is BZDVTLUSULDTKK-BENRWUELSA-N. The full InChI is InChI=1S/C36H69NO4/c1-4-5-6-7-19-22-25-29-34(41-36(40)32-28-33-37(2)3)30-26-23-20-17-15-13-11-9-8-10-12-14-16-18-21-24-27-31-35(38)39/h10,12,34H,4-9,11,13-33H2,1-3H3,(H,38,39)/b12-10-.
What are the key properties of (Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid?
(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid has a molecular weight of 579.95 g/mol, XLogP of 10.65, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid is sourced from PubChem (CID 90008950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).