[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate

C56H84N2O10 — CID 164591367

IUPAC[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate
SMILESCCCCC#CCCOC(CCC(=O)OCc1cc(COC(=O)CCC(OCCC#CCCCC)OCCC#CCCCC)cc(COC(=O)NCCN2CCCC2)c1)OCCC#CCCCC
InChIInChI=1S/C56H84N2O10/c1-5-9-13-17-21-27-39-62-54(63-40-28-22-18-14-10-6-2)33-31-52(59)66-46-49-43-50(45-51(44-49)48-68-56(61)57-35-38-58-36-25-26-37-58)47-67-53(60)32-34-55(64-41-29-23-19-15-11-7-3)65-42-30-24-20-16-12-8-4/h43-45,54-55H,5-16,25-42,46-48H2,1-4H3,(H,57,61)
InChIKeySRBZFMBVBQJMKY-UHFFFAOYSA-N
MW945.29 g/mol
LogP10.71
Rot. Bonds35

About [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate

[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate (PubChem CID 164591367) has the molecular formula C56H84N2O10 and a molecular weight of 945.29 g/mol. Its IUPAC name is [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate.

Molecular Properties

Compound Name[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate
PubChem CID164591367
Molecular FormulaC56H84N2O10
Molecular Weight945.29 g/mol
Exact Mass944.61
IUPAC Name[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate
SMILESCCCCC#CCCOC(CCC(=O)OCc1cc(COC(=O)CCC(OCCC#CCCCC)OCCC#CCCCC)cc(COC(=O)NCCN2CCCC2)c1)OCCC#CCCCC
InChIInChI=1S/C56H84N2O10/c1-5-9-13-17-21-27-39-62-54(63-40-28-22-18-14-10-6-2)33-31-52(59)66-46-49-43-50(45-51(44-49)48-68-56(61)57-35-38-58-36-25-26-37-58)47-67-53(60)32-34-55(64-41-29-23-19-15-11-7-3)65-42-30-24-20-16-12-8-4/h43-45,54-55H,5-16,25-42,46-48H2,1-4H3,(H,57,61)
InChIKeySRBZFMBVBQJMKY-UHFFFAOYSA-N
XLogP10.71
TPSA131.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.29
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591328
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591316
7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate
CID 164591155
1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen
CID 164591069
1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate
CID 164591054
[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591066
[8-[[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methoxy]-8-oxooctyl] 2-butyloctanoate;molecular hydrogen
CID 164591064
[2-[2-(azetidin-1-yl)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917994
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 174175102
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917806
(4-methylphenyl)methyl N-(2-pyrrolidin-1-ylethyl)carbamate;hydrochloride
CID 138396593

Frequently Asked Questions

What is the IUPAC name of [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate?
The IUPAC name of [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate (CID 164591367) is [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate.
What is the SMILES notation for [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate?
The canonical SMILES for [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate is CCCCC#CCCOC(CCC(=O)OCc1cc(COC(=O)CCC(OCCC#CCCCC)OCCC#CCCCC)cc(COC(=O)NCCN2CCCC2)c1)OCCC#CCCCC.
What is the InChIKey of [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate?
The InChIKey is SRBZFMBVBQJMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H84N2O10/c1-5-9-13-17-21-27-39-62-54(63-40-28-22-18-14-10-6-2)33-31-52(59)66-46-49-43-50(45-51(44-49)48-68-56(61)57-35-38-58-36-25-26-37-58)47-67-53(60)32-34-55(64-41-29-23-19-15-11-7-3)65-42-30-24-20-16-12-8-4/h43-45,54-55H,5-16,25-42,46-48H2,1-4H3,(H,57,61).
What are the key properties of [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate?
[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate has a molecular weight of 945.29 g/mol, XLogP of 10.71, 35 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl 4,4-bis(oct-3-ynoxy)butanoate is sourced from PubChem (CID 164591367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).