[(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate

C35H67NO2 — CID 56968492

IUPAC[(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C35H67NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-31-34(30-27-25-23-12-10-8-6-2)38-35(37)32-29-33-36(3)4/h13-14,16-17,34H,5-12,15,18-33H2,1-4H3/b14-13-,17-16-
InChIKeyRWXDTUNEIQYGCL-AUGURXLVSA-N
MW533.93 g/mol
LogP10.97
Rot. Bonds29

About [(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate

[(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate (PubChem CID 56968492) has the molecular formula C35H67NO2 and a molecular weight of 533.93 g/mol. Its IUPAC name is [(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate
PubChem CID56968492
Molecular FormulaC35H67NO2
Molecular Weight533.93 g/mol
Exact Mass533.52
IUPAC Name[(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C35H67NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-31-34(30-27-25-23-12-10-8-6-2)38-35(37)32-29-33-36(3)4/h13-14,16-17,34H,5-12,15,18-33H2,1-4H3/b14-13-,17-16-
InChIKeyRWXDTUNEIQYGCL-AUGURXLVSA-N
XLogP10.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.93
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate (CID 56968492) is [(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate?
The InChIKey is RWXDTUNEIQYGCL-AUGURXLVSA-N. The full InChI is InChI=1S/C35H67NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-31-34(30-27-25-23-12-10-8-6-2)38-35(37)32-29-33-36(3)4/h13-14,16-17,34H,5-12,15,18-33H2,1-4H3/b14-13-,17-16-.
What are the key properties of [(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate?
[(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate has a molecular weight of 533.93 g/mol, XLogP of 10.97, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(20Z,23Z)-nonacosa-20,23-dien-10-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 56968492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).