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

C33H63NO4 — CID 90009054

IUPAC(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
SMILESCCCCCCC(CCCCCCCCCC/C=C\CCCCCCCC(=O)O)OC(=O)CCCN(C)C
InChIInChI=1S/C33H63NO4/c1-4-5-6-22-26-31(38-33(37)29-25-30-34(2)3)27-23-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-24-28-32(35)36/h9,11,31H,4-8,10,12-30H2,1-3H3,(H,35,36)/b11-9-
InChIKeyNGFMKRAYPCAUKW-LUAWRHEFSA-N
MW537.87 g/mol
LogP9.48
Rot. Bonds29

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

(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid (PubChem CID 90009054) has the molecular formula C33H63NO4 and a molecular weight of 537.87 g/mol. Its IUPAC name is (Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid.

Molecular Properties

Compound Name(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
PubChem CID90009054
Molecular FormulaC33H63NO4
Molecular Weight537.87 g/mol
Exact Mass537.48
IUPAC Name(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
SMILESCCCCCCC(CCCCCCCCCC/C=C\CCCCCCCC(=O)O)OC(=O)CCCN(C)C
InChIInChI=1S/C33H63NO4/c1-4-5-6-22-26-31(38-33(37)29-25-30-34(2)3)27-23-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-24-28-32(35)36/h9,11,31H,4-8,10,12-30H2,1-3H3,(H,35,36)/b11-9-
InChIKeyNGFMKRAYPCAUKW-LUAWRHEFSA-N
XLogP9.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.87
LogP ≤ 59.48
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]triacont-9-enoic acid
CID 90008950
(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
(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345
12-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743453
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

Frequently Asked Questions

What is the IUPAC name of (Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid?
The IUPAC name of (Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid (CID 90009054) is (Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid.
What is the SMILES notation for (Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid?
The canonical SMILES for (Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid is CCCCCCC(CCCCCCCCCC/C=C\CCCCCCCC(=O)O)OC(=O)CCCN(C)C.
What is the InChIKey of (Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid?
The InChIKey is NGFMKRAYPCAUKW-LUAWRHEFSA-N. The full InChI is InChI=1S/C33H63NO4/c1-4-5-6-22-26-31(38-33(37)29-25-30-34(2)3)27-23-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-24-28-32(35)36/h9,11,31H,4-8,10,12-30H2,1-3H3,(H,35,36)/b11-9-.
What are the key properties of (Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid?
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid has a molecular weight of 537.87 g/mol, XLogP of 9.48, 29 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]heptacos-9-enoic acid is sourced from PubChem (CID 90009054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).