2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid

C18H31NO5 — CID 10268898

IUPAC2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCOCC(=O)O
InChIInChI=1S/C18H31NO5/c1-2-3-4-7-16(20)10-8-15-9-11-17(21)19(15)12-5-6-13-24-14-18(22)23/h8,10,15-16,20H,2-7,9,11-14H2,1H3,(H,22,23)/b10-8+/t15-,16-/m0/s1
InChIKeyPQSRQHHMLDHYBU-OZVGAOPWSA-N
MW341.45 g/mol
LogP2.36
Rot. Bonds13

About 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid

2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid (PubChem CID 10268898) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
PubChem CID10268898
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCOCC(=O)O
InChIInChI=1S/C18H31NO5/c1-2-3-4-7-16(20)10-8-15-9-11-17(21)19(15)12-5-6-13-24-14-18(22)23/h8,10,15-16,20H,2-7,9,11-14H2,1H3,(H,22,23)/b10-8+/t15-,16-/m0/s1
InChIKeyPQSRQHHMLDHYBU-OZVGAOPWSA-N
XLogP2.36
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

8-aza-11-deoxyprostaglandin E1
CID 44289922
7-[(R)-2-((E)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 13230981
7-[(S)-2-((E)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269542
7-[(R)-2-((E)-(R)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44289980
11-Deoxy-8-azaprostaglandin E(1)
CID 6453527
7-[(S)-2-((E)-(S)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44290245
2-[(Z)-4-[2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]but-2-enoxy]acetic acid
CID 9923984
2-[4-[2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 9967837
{(Z)-4-[(R)-2-((E)-3-hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-but-2-enyloxy}-acetic acid ethyl ester
CID 12132857
{(Z)-4-[(R)-2-((E)-3-hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-but-2-enyloxy}-acetic acid
CID 12132858
7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 13230980
tert-butyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 21518071

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The IUPAC name of 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid (CID 10268898) is 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The canonical SMILES for 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid is CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCOCC(=O)O.
What is the InChIKey of 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The InChIKey is PQSRQHHMLDHYBU-OZVGAOPWSA-N. The full InChI is InChI=1S/C18H31NO5/c1-2-3-4-7-16(20)10-8-15-9-11-17(21)19(15)12-5-6-13-24-14-18(22)23/h8,10,15-16,20H,2-7,9,11-14H2,1H3,(H,22,23)/b10-8+/t15-,16-/m0/s1.
What are the key properties of 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid has a molecular weight of 341.45 g/mol, XLogP of 2.36, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid is sourced from PubChem (CID 10268898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).