hexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione

C71H137NO7 — CID 159067693

IUPAChexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione
SMILESCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)CCCO.CCCCCCCCCCCCCCCCOC(=O)C1CC(O)CN1C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H71NO4.C34H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42-37(41)35-32-34(39)33-38(35)36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-28-32(34(37)30-27-31-35)33(36)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33H2,1-2H3;32,35H,3-31H2,1-2H3
InChIKeyJZGPJRGYGNVMAB-UHFFFAOYSA-N
MW1116.88 g/mol
LogP21.15
Rot. Bonds61

About hexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione

hexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione (PubChem CID 159067693) has the molecular formula C71H137NO7 and a molecular weight of 1116.88 g/mol. Its IUPAC name is hexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione.

Molecular Properties

Compound Namehexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione
PubChem CID159067693
Molecular FormulaC71H137NO7
Molecular Weight1116.88 g/mol
Exact Mass1116.04
IUPAC Namehexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione
SMILESCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)CCCO.CCCCCCCCCCCCCCCCOC(=O)C1CC(O)CN1C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H71NO4.C34H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42-37(41)35-32-34(39)33-38(35)36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-28-32(34(37)30-27-31-35)33(36)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33H2,1-2H3;32,35H,3-31H2,1-2H3
InChIKeyJZGPJRGYGNVMAB-UHFFFAOYSA-N
XLogP21.15
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds61
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.88
LogP ≤ 521.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione?
The IUPAC name of hexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione (CID 159067693) is hexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione.
What is the SMILES notation for hexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione?
The canonical SMILES for hexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione is CCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)CCCO.CCCCCCCCCCCCCCCCOC(=O)C1CC(O)CN1C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione?
The InChIKey is JZGPJRGYGNVMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71NO4.C34H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42-37(41)35-32-34(39)33-38(35)36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-28-32(34(37)30-27-31-35)33(36)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33H2,1-2H3;32,35H,3-31H2,1-2H3.
What are the key properties of hexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione?
hexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione has a molecular weight of 1116.88 g/mol, XLogP of 21.15, 61 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate;1-hydroxy-5-tetradecylicosane-4,6-dione is sourced from PubChem (CID 159067693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).