methyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate

C24H43NO3 — CID 20833814

IUPACmethyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)OC)CC1=O
InChIInChI=1S/C24H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-22(20-23(25)26)24(27)28-2/h10-11,22H,3-9,12-21H2,1-2H3/b11-10-
InChIKeyIGYHVXBJVMNSAV-KHPPLWFESA-N
MW393.61 g/mol
LogP6.05
Rot. Bonds17

About methyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 20833814) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is methyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID20833814
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Namemethyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)OC)CC1=O
InChIInChI=1S/C24H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-22(20-23(25)26)24(27)28-2/h10-11,22H,3-9,12-21H2,1-2H3/b11-10-
InChIKeyIGYHVXBJVMNSAV-KHPPLWFESA-N
XLogP6.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate (CID 20833814) is methyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate is CCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)OC)CC1=O.
What is the InChIKey of methyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IGYHVXBJVMNSAV-KHPPLWFESA-N. The full InChI is InChI=1S/C24H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-22(20-23(25)26)24(27)28-2/h10-11,22H,3-9,12-21H2,1-2H3/b11-10-.
What are the key properties of methyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 393.61 g/mol, XLogP of 6.05, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 20833814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).