1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine

C52H91N — CID 156749356

IUPAC1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine
SMILESC=C(CCCCCCCCCC/C=C\CCCCC)CCC(CCC)CCC(=C)CCCN1CCCC1.C=Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C36H67N.C16H24/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34(3)27-29-36(24-6-2)30-28-35(4)26-23-33-37-31-21-22-32-37;1-8-12-9-13(15(2,3)4)11-14(10-12)16(5,6)7/h10-11,36H,3-9,12-33H2,1-2H3;8-11H,1H2,2-7H3/b11-10-;
InChIKeyVGMBOTBJEPOSFW-GMFCBQQYSA-N
MW730.31 g/mol
LogP16.91
Rot. Bonds28

About 1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine

1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine (PubChem CID 156749356) has the molecular formula C52H91N and a molecular weight of 730.31 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine.

Molecular Properties

Compound Name1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine
PubChem CID156749356
Molecular FormulaC52H91N
Molecular Weight730.31 g/mol
Exact Mass729.72
IUPAC Name1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine
SMILESC=C(CCCCCCCCCC/C=C\CCCCC)CCC(CCC)CCC(=C)CCCN1CCCC1.C=Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C36H67N.C16H24/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34(3)27-29-36(24-6-2)30-28-35(4)26-23-33-37-31-21-22-32-37;1-8-12-9-13(15(2,3)4)11-14(10-12)16(5,6)7/h10-11,36H,3-9,12-33H2,1-2H3;8-11H,1H2,2-7H3/b11-10-;
InChIKeyVGMBOTBJEPOSFW-GMFCBQQYSA-N
XLogP16.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.31
LogP ≤ 516.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

22-butyl-N-methyl-19-methylideneoctacosan-10-amine;1-decylpyrrolidine;5-ethylundec-1-ene;formaldehyde;propane
CID 157042589
1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene
CID 156749380
(6Z,9Z,28Z,31Z)-19-(4-piperidin-1-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-ol
CID 146479021
2-cyclobutylbut-3-en-1-amine;1-ethyl-4-[4-[(19Z)-8-methylidene-5-propylpentacosa-1,19-dien-2-yl]piperidin-1-yl]piperidine;methanamine
CID 156749374
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
18,23-dimethylidene-20-propyltetracontane
CID 164602954
[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
CID 172639517
1-butylpyrrolidine;formaldehyde;(6Z,9Z)-18-[7-[(9Z,12Z)-octadeca-9,12-dienyl]peroxyheptylperoxy]octadeca-6,9-diene
CID 144641507
[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172948333
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
[2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146664153
[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 160731846

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine?
The IUPAC name of 1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine (CID 156749356) is 1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine.
What is the SMILES notation for 1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine?
The canonical SMILES for 1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine is C=C(CCCCCCCCCC/C=C\CCCCC)CCC(CCC)CCC(=C)CCCN1CCCC1.C=Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine?
The InChIKey is VGMBOTBJEPOSFW-GMFCBQQYSA-N. The full InChI is InChI=1S/C36H67N.C16H24/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34(3)27-29-36(24-6-2)30-28-35(4)26-23-33-37-31-21-22-32-37;1-8-12-9-13(15(2,3)4)11-14(10-12)16(5,6)7/h10-11,36H,3-9,12-33H2,1-2H3;8-11H,1H2,2-7H3/b11-10-;.
What are the key properties of 1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine?
1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine has a molecular weight of 730.31 g/mol, XLogP of 16.91, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-ethenylbenzene;1-[(Z)-4,10-dimethylidene-7-propylheptacos-21-enyl]pyrrolidine is sourced from PubChem (CID 156749356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).