6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid

C18H31NO4 — CID 142205941

IUPAC6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid
SMILESCCCCCC/C=C/C1CCC(=O)N1OCCCCCC(=O)O
InChIInChI=1S/C18H31NO4/c1-2-3-4-5-6-8-11-16-13-14-17(20)19(16)23-15-10-7-9-12-18(21)22/h8,11,16H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8+
InChIKeyATGGBOQBFWAVFA-DHZHZOJOSA-N
MW325.45 g/mol
LogP4.08
Rot. Bonds13

About 6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid

6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid (PubChem CID 142205941) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid
PubChem CID142205941
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid
SMILESCCCCCC/C=C/C1CCC(=O)N1OCCCCCC(=O)O
InChIInChI=1S/C18H31NO4/c1-2-3-4-5-6-8-11-16-13-14-17(20)19(16)23-15-10-7-9-12-18(21)22/h8,11,16H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8+
InChIKeyATGGBOQBFWAVFA-DHZHZOJOSA-N
XLogP4.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
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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Related Compounds

(9Z,12Z)-octadeca-9,12-dienoic acid;sulfane
CID 174831217
(E)-hexadec-8-enoic acid
CID 6430788
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid?
The IUPAC name of 6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid (CID 142205941) is 6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid.
What is the SMILES notation for 6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid?
The canonical SMILES for 6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid is CCCCCC/C=C/C1CCC(=O)N1OCCCCCC(=O)O.
What is the InChIKey of 6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid?
The InChIKey is ATGGBOQBFWAVFA-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H31NO4/c1-2-3-4-5-6-8-11-16-13-14-17(20)19(16)23-15-10-7-9-12-18(21)22/h8,11,16H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8+.
What are the key properties of 6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid?
6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid has a molecular weight of 325.45 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]oxyhexanoic acid is sourced from PubChem (CID 142205941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).