hexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate

C86H160N4O12 — CID 157330933

IUPAChexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCCCCCCCCCN1CC(C(=O)OCCCCCC)CC1=O.CCCCCCCCCCN1CC(C(=O)OCCCCCC)CC1=O.CCCCCCCCCN1CC(C(=O)OCCCCCC)CC1=O.CCCCCCCN1CC(C(=O)OCCCCCC)CC1=O
InChIInChI=1S/C27H51NO3.C21H39NO3.C20H37NO3.C18H33NO3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-28-24-25(23-26(28)29)27(30)31-22-20-8-6-4-2;1-3-5-7-9-10-11-12-13-15-22-18-19(17-20(22)23)21(24)25-16-14-8-6-4-2;1-3-5-7-9-10-11-12-14-21-17-18(16-19(21)22)20(23)24-15-13-8-6-4-2;1-3-5-7-9-10-12-19-15-16(14-17(19)20)18(21)22-13-11-8-6-4-2/h25H,3-24H2,1-2H3;19H,3-18H2,1-2H3;18H,3-17H2,1-2H3;16H,3-15H2,1-2H3
InChIKeyBFGXJPGJHNYMJM-UHFFFAOYSA-N
MW1442.24 g/mol
LogP21.18
Rot. Bonds62

About hexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate

hexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 157330933) has the molecular formula C86H160N4O12 and a molecular weight of 1442.24 g/mol. Its IUPAC name is hexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namehexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate
PubChem CID157330933
Molecular FormulaC86H160N4O12
Molecular Weight1442.24 g/mol
Exact Mass1441.20
IUPAC Namehexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCCCCCCCCCN1CC(C(=O)OCCCCCC)CC1=O.CCCCCCCCCCN1CC(C(=O)OCCCCCC)CC1=O.CCCCCCCCCN1CC(C(=O)OCCCCCC)CC1=O.CCCCCCCN1CC(C(=O)OCCCCCC)CC1=O
InChIInChI=1S/C27H51NO3.C21H39NO3.C20H37NO3.C18H33NO3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-28-24-25(23-26(28)29)27(30)31-22-20-8-6-4-2;1-3-5-7-9-10-11-12-13-15-22-18-19(17-20(22)23)21(24)25-16-14-8-6-4-2;1-3-5-7-9-10-11-12-14-21-17-18(16-19(21)22)20(23)24-15-13-8-6-4-2;1-3-5-7-9-10-12-19-15-16(14-17(19)20)18(21)22-13-11-8-6-4-2/h25H,3-24H2,1-2H3;19H,3-18H2,1-2H3;18H,3-17H2,1-2H3;16H,3-15H2,1-2H3
InChIKeyBFGXJPGJHNYMJM-UHFFFAOYSA-N
XLogP21.18
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds62
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001442.24
LogP ≤ 521.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze hexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of hexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate (CID 157330933) is hexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for hexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for hexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate is CCCCCCCCCCCCCCCCN1CC(C(=O)OCCCCCC)CC1=O.CCCCCCCCCCN1CC(C(=O)OCCCCCC)CC1=O.CCCCCCCCCN1CC(C(=O)OCCCCCC)CC1=O.CCCCCCCN1CC(C(=O)OCCCCCC)CC1=O.
What is the InChIKey of hexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BFGXJPGJHNYMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO3.C21H39NO3.C20H37NO3.C18H33NO3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-28-24-25(23-26(28)29)27(30)31-22-20-8-6-4-2;1-3-5-7-9-10-11-12-13-15-22-18-19(17-20(22)23)21(24)25-16-14-8-6-4-2;1-3-5-7-9-10-11-12-14-21-17-18(16-19(21)22)20(23)24-15-13-8-6-4-2;1-3-5-7-9-10-12-19-15-16(14-17(19)20)18(21)22-13-11-8-6-4-2/h25H,3-24H2,1-2H3;19H,3-18H2,1-2H3;18H,3-17H2,1-2H3;16H,3-15H2,1-2H3.
What are the key properties of hexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate?
hexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 1442.24 g/mol, XLogP of 21.18, 62 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-decyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-heptyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;hexyl 1-nonyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 157330933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).