18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid

C40H71NO4 — CID 91536858

IUPAC18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid
SMILESCC(C)CCCCCCCCCCCCCC=CC1(CCCCCCCCC=CCCCCCCCC(=O)O)CC(=O)NC1=O
InChIInChI=1S/C40H71NO4/c1-36(2)31-27-23-19-15-11-7-6-10-14-18-22-26-30-34-40(35-37(42)41-39(40)45)33-29-25-21-17-13-9-5-3-4-8-12-16-20-24-28-32-38(43)44/h3-4,30,34,36H,5-29,31-33,35H2,1-2H3,(H,43,44)(H,41,42,45)
InChIKeyMCIZPKGGEKAWGO-UHFFFAOYSA-N
MW630.01 g/mol
LogP11.80
Rot. Bonds32

About 18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid

18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid (PubChem CID 91536858) has the molecular formula C40H71NO4 and a molecular weight of 630.01 g/mol. Its IUPAC name is 18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid.

Molecular Properties

Compound Name18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid
PubChem CID91536858
Molecular FormulaC40H71NO4
Molecular Weight630.01 g/mol
Exact Mass629.54
IUPAC Name18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid
SMILESCC(C)CCCCCCCCCCCCCC=CC1(CCCCCCCCC=CCCCCCCCC(=O)O)CC(=O)NC1=O
InChIInChI=1S/C40H71NO4/c1-36(2)31-27-23-19-15-11-7-6-10-14-18-22-26-30-34-40(35-37(42)41-39(40)45)33-29-25-21-17-13-9-5-3-4-8-12-16-20-24-28-32-38(43)44/h3-4,30,34,36H,5-29,31-33,35H2,1-2H3,(H,43,44)(H,41,42,45)
InChIKeyMCIZPKGGEKAWGO-UHFFFAOYSA-N
XLogP11.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.01
LogP ≤ 511.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid?
The IUPAC name of 18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid (CID 91536858) is 18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid.
What is the SMILES notation for 18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid?
The canonical SMILES for 18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid is CC(C)CCCCCCCCCCCCCC=CC1(CCCCCCCCC=CCCCCCCCC(=O)O)CC(=O)NC1=O.
What is the InChIKey of 18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid?
The InChIKey is MCIZPKGGEKAWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H71NO4/c1-36(2)31-27-23-19-15-11-7-6-10-14-18-22-26-30-34-40(35-37(42)41-39(40)45)33-29-25-21-17-13-9-5-3-4-8-12-16-20-24-28-32-38(43)44/h3-4,30,34,36H,5-29,31-33,35H2,1-2H3,(H,43,44)(H,41,42,45).
What are the key properties of 18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid?
18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid has a molecular weight of 630.01 g/mol, XLogP of 11.80, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-(16-methylheptadec-1-enyl)-2,5-dioxopyrrolidin-3-yl]octadec-9-enoic acid is sourced from PubChem (CID 91536858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).