(E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione

C16H27NO3 — CID 26204018

IUPAC(E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
SMILESC/C=C/CCCCC(=O)[C@H](C)C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C16H27NO3/c1-3-4-5-6-7-10-15(19)13(2)16(20)17-11-8-9-14(17)12-18/h3-4,13-14,18H,5-12H2,1-2H3/b4-3+/t13-,14+/m0/s1
InChIKeyLCDBRGPJMWXDGF-PUWCWTCHSA-N
MW281.40 g/mol
LogP2.31
Rot. Bonds8

About (E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione

(E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione (PubChem CID 26204018) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione.

Molecular Properties

Compound Name(E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
PubChem CID26204018
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
SMILESC/C=C/CCCCC(=O)[C@H](C)C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C16H27NO3/c1-3-4-5-6-7-10-15(19)13(2)16(20)17-11-8-9-14(17)12-18/h3-4,13-14,18H,5-12H2,1-2H3/b4-3+/t13-,14+/m0/s1
InChIKeyLCDBRGPJMWXDGF-PUWCWTCHSA-N
XLogP2.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Scalusamide A
CID 11437493
Scalusamide B
CID 11219762
Scalusamide C
CID 11300577
(E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
CID 26204016
(E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione
CID 162895125
(E,2R)-1-[(2R)-2-hydroxypyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
CID 163047479
(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione
CID 163048756
(E)-1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
CID 45359310
(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione
CID 162858943
(E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one
CID 19893544
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one
CID 54435681
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one
CID 54435682

Frequently Asked Questions

What is the IUPAC name of (E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione?
The IUPAC name of (E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione (CID 26204018) is (E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione.
What is the SMILES notation for (E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione?
The canonical SMILES for (E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione is C/C=C/CCCCC(=O)[C@H](C)C(=O)N1CCC[C@@H]1CO.
What is the InChIKey of (E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione?
The InChIKey is LCDBRGPJMWXDGF-PUWCWTCHSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-4-5-6-7-10-15(19)13(2)16(20)17-11-8-9-14(17)12-18/h3-4,13-14,18H,5-12H2,1-2H3/b4-3+/t13-,14+/m0/s1.
What are the key properties of (E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione?
(E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione has a molecular weight of 281.40 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-8-ene-1,3-dione is sourced from PubChem (CID 26204018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).