[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate

C41H74N2O8 — CID 174175102

IUPAC[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCC(C)COC(=O)CCC(CCCCCC)OC(=O)NCCN1CCCC1)OCCCC/C=C\CC
InChIInChI=1S/C41H74N2O8/c1-5-8-11-14-16-21-32-47-40(48-33-22-17-15-12-9-6-2)27-26-39(45)50-35-36(4)34-49-38(44)25-24-37(23-18-13-10-7-3)51-41(46)42-28-31-43-29-19-20-30-43/h8-9,11-12,36-37,40H,5-7,10,13-35H2,1-4H3,(H,42,46)/b11-8-,12-9-
InChIKeyRTPNZYRYWXTLQA-QAHSQZNUSA-N
MW723.05 g/mol
LogP9.06
Rot. Bonds33

About [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate

[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate (PubChem CID 174175102) has the molecular formula C41H74N2O8 and a molecular weight of 723.05 g/mol. Its IUPAC name is [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate.

Molecular Properties

Compound Name[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
PubChem CID174175102
Molecular FormulaC41H74N2O8
Molecular Weight723.05 g/mol
Exact Mass722.54
IUPAC Name[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCC(C)COC(=O)CCC(CCCCCC)OC(=O)NCCN1CCCC1)OCCCC/C=C\CC
InChIInChI=1S/C41H74N2O8/c1-5-8-11-14-16-21-32-47-40(48-33-22-17-15-12-9-6-2)27-26-39(45)50-35-36(4)34-49-38(44)25-24-37(23-18-13-10-7-3)51-41(46)42-28-31-43-29-19-20-30-43/h8-9,11-12,36-37,40H,5-7,10,13-35H2,1-4H3,(H,42,46)/b11-8-,12-9-
InChIKeyRTPNZYRYWXTLQA-QAHSQZNUSA-N
XLogP9.06
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.05
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(3-pentyloctyl) heptanedioate
CID 170736395
[7-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)octanoyloxy]propoxy]-7-oxoheptyl] 2-butyloctanoate
CID 170736393
[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
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(4R)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663836
[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate
CID 54293768
1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate
CID 164591054
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796
[2-[2-(azetidin-1-yl)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917994
[2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146664192
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591316
1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen
CID 164591069

Frequently Asked Questions

What is the IUPAC name of [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate?
The IUPAC name of [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate (CID 174175102) is [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate.
What is the SMILES notation for [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate?
The canonical SMILES for [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate is CC/C=C\CCCCOC(CCC(=O)OCC(C)COC(=O)CCC(CCCCCC)OC(=O)NCCN1CCCC1)OCCCC/C=C\CC.
What is the InChIKey of [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate?
The InChIKey is RTPNZYRYWXTLQA-QAHSQZNUSA-N. The full InChI is InChI=1S/C41H74N2O8/c1-5-8-11-14-16-21-32-47-40(48-33-22-17-15-12-9-6-2)27-26-39(45)50-35-36(4)34-49-38(44)25-24-37(23-18-13-10-7-3)51-41(46)42-28-31-43-29-19-20-30-43/h8-9,11-12,36-37,40H,5-7,10,13-35H2,1-4H3,(H,42,46)/b11-8-,12-9-.
What are the key properties of [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate?
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate has a molecular weight of 723.05 g/mol, XLogP of 9.06, 33 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate is sourced from PubChem (CID 174175102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).