(E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one

C20H37NO2 — CID 10314144

IUPAC(E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one
SMILESCCCCCC(O)CCC/C(=C/C(=O)N1CCCC1)CCCC
InChIInChI=1S/C20H37NO2/c1-3-5-7-13-19(22)14-10-12-18(11-6-4-2)17-20(23)21-15-8-9-16-21/h17,19,22H,3-16H2,1-2H3/b18-17+
InChIKeyBVVOONHKIDXSRO-ISLYRVAYSA-N
MW323.52 g/mol
LogP4.84
Rot. Bonds12

About (E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one

(E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one (PubChem CID 10314144) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is (E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one.

Molecular Properties

Compound Name(E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one
PubChem CID10314144
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name(E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one
SMILESCCCCCC(O)CCC/C(=C/C(=O)N1CCCC1)CCCC
InChIInChI=1S/C20H37NO2/c1-3-5-7-13-19(22)14-10-12-18(11-6-4-2)17-20(23)21-15-8-9-16-21/h17,19,22H,3-16H2,1-2H3/b18-17+
InChIKeyBVVOONHKIDXSRO-ISLYRVAYSA-N
XLogP4.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,7S)-7-hydroxy-1-pyrrolidin-1-yltetradec-4-en-1-one
CID 76316886
7-(Hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one
CID 53849231
(2E,6Z,10E)-7-(hydroxymethyl)-3,11,15-trimethyl-1-pyrrolidin-1-ylhexadeca-2,6,10,14-tetraen-1-one
CID 70586701
1-[3-(3-Hydroxycyclopenten-1-yl)propyl]-3,4-dimethylpyrrole-2,5-dione
CID 11402427
N,N-Diethyl-3,7-dimethyl-9-(oxolan-2-yl)nona-2,6-dienamide
CID 71400852

Frequently Asked Questions

What is the IUPAC name of (E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one?
The IUPAC name of (E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one (CID 10314144) is (E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one.
What is the SMILES notation for (E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one?
The canonical SMILES for (E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one is CCCCCC(O)CCC/C(=C/C(=O)N1CCCC1)CCCC.
What is the InChIKey of (E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one?
The InChIKey is BVVOONHKIDXSRO-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H37NO2/c1-3-5-7-13-19(22)14-10-12-18(11-6-4-2)17-20(23)21-15-8-9-16-21/h17,19,22H,3-16H2,1-2H3/b18-17+.
What are the key properties of (E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one?
(E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one has a molecular weight of 323.52 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-butyl-7-hydroxy-1-pyrrolidin-1-yldodec-2-en-1-one is sourced from PubChem (CID 10314144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).