(E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione

C16H27NO3 — CID 162895125

IUPAC(E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione
SMILESCCC/C=C/CCC(=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/h5-6,13-14,18H,3-4,7-12H2,1-2H3/b6-5+/t13-,14-/m1/s1
InChIKeyHFWMLSNVDWMIEV-QAMKJQMISA-N
MW281.40 g/mol
LogP2.31
Rot. Bonds8

About (E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione

(E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione (PubChem CID 162895125) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione.

Molecular Properties

Compound Name(E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione
PubChem CID162895125
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione
SMILESCCC/C=C/CCC(=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/h5-6,13-14,18H,3-4,7-12H2,1-2H3/b6-5+/t13-,14-/m1/s1
InChIKeyHFWMLSNVDWMIEV-QAMKJQMISA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Scalusamide A
CID 11437493
Scalusamide B
CID 11219762
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1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadec-9-en-1-one
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1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]octadeca-9,12-dien-1-one
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Oleoyl-Prolinol
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Frequently Asked Questions

What is the IUPAC name of (E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione?
The IUPAC name of (E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione (CID 162895125) is (E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione.
What is the SMILES notation for (E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione?
The canonical SMILES for (E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione is CCC/C=C/CCC(=O)[C@@H](C)C(=O)N1CCC[C@@H]1CO.
What is the InChIKey of (E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione?
The InChIKey is HFWMLSNVDWMIEV-QAMKJQMISA-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/h5-6,13-14,18H,3-4,7-12H2,1-2H3/b6-5+/t13-,14-/m1/s1.
What are the key properties of (E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione?
(E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-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,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione is sourced from PubChem (CID 162895125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).