(Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid

C19H31NO3 — CID 142921888

IUPAC(Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
SMILESCCCCCC/C=C/C1CCC(=O)N1C/C=C\CCCC(=O)O
InChIInChI=1S/C19H31NO3/c1-2-3-4-5-6-9-12-17-14-15-18(21)20(17)16-11-8-7-10-13-19(22)23/h8-9,11-12,17H,2-7,10,13-16H2,1H3,(H,22,23)/b11-8-,12-9+
InChIKeyUCCVELXRGZHWLT-QABOREQESA-N
MW321.46 g/mol
LogP4.32
Rot. Bonds12

About (Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid

(Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid (PubChem CID 142921888) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is (Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
PubChem CID142921888
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name(Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
SMILESCCCCCC/C=C/C1CCC(=O)N1C/C=C\CCCC(=O)O
InChIInChI=1S/C19H31NO3/c1-2-3-4-5-6-9-12-17-14-15-18(21)20(17)16-11-8-7-10-13-19(22)23/h8-9,11-12,17H,2-7,10,13-16H2,1H3,(H,22,23)/b11-8-,12-9+
InChIKeyUCCVELXRGZHWLT-QABOREQESA-N
XLogP4.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid (CID 142921888) is (Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid is CCCCCC/C=C/C1CCC(=O)N1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The InChIKey is UCCVELXRGZHWLT-QABOREQESA-N. The full InChI is InChI=1S/C19H31NO3/c1-2-3-4-5-6-9-12-17-14-15-18(21)20(17)16-11-8-7-10-13-19(22)23/h8-9,11-12,17H,2-7,10,13-16H2,1H3,(H,22,23)/b11-8-,12-9+.
What are the key properties of (Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
(Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid has a molecular weight of 321.46 g/mol, XLogP of 4.32, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid is sourced from PubChem (CID 142921888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).