butyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate

C37H47NO4 — CID 139607333

IUPACbutyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate
SMILESCCCCCCCCCCCCCCC#CC#CC#CC#CC#CC#CCCCCOC(=O)N=CC(=O)OCCCC
InChIInChI=1S/C37H47NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-42-37(40)38-35-36(39)41-33-6-4-2/h35H,3-17,30-34H2,1-2H3
InChIKeyBDZCZCFYOPLLLP-UHFFFAOYSA-N
MW569.79 g/mol
LogP7.82
Rot. Bonds20

About butyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate

butyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate (PubChem CID 139607333) has the molecular formula C37H47NO4 and a molecular weight of 569.79 g/mol. Its IUPAC name is butyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate.

Molecular Properties

Compound Namebutyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate
PubChem CID139607333
Molecular FormulaC37H47NO4
Molecular Weight569.79 g/mol
Exact Mass569.35
IUPAC Namebutyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate
SMILESCCCCCCCCCCCCCCC#CC#CC#CC#CC#CC#CCCCCOC(=O)N=CC(=O)OCCCC
InChIInChI=1S/C37H47NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-42-37(40)38-35-36(39)41-33-6-4-2/h35H,3-17,30-34H2,1-2H3
InChIKeyBDZCZCFYOPLLLP-UHFFFAOYSA-N
XLogP7.82
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate
CID 102402136
12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate
CID 102402143
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455
hexadecyl 2-oxoacetate
CID 18914773
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424

Frequently Asked Questions

What is the IUPAC name of butyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate?
The IUPAC name of butyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate (CID 139607333) is butyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate.
What is the SMILES notation for butyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate?
The canonical SMILES for butyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate is CCCCCCCCCCCCCCC#CC#CC#CC#CC#CC#CCCCCOC(=O)N=CC(=O)OCCCC.
What is the InChIKey of butyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate?
The InChIKey is BDZCZCFYOPLLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-42-37(40)38-35-36(39)41-33-6-4-2/h35H,3-17,30-34H2,1-2H3.
What are the key properties of butyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate?
butyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate has a molecular weight of 569.79 g/mol, XLogP of 7.82, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-triaconta-5,7,9,11,13,15-hexaynoxycarbonyliminoacetate is sourced from PubChem (CID 139607333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).