(E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one

C12H21NO — CID 146188205

IUPAC(E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one
SMILESCCC(C)C(=O)/C=C/CN1CCCC1
InChIInChI=1S/C12H21NO/c1-3-11(2)12(14)7-6-10-13-8-4-5-9-13/h6-7,11H,3-5,8-10H2,1-2H3/b7-6+
InChIKeyQXAMYDCQJKBGHO-VOTSOKGWSA-N
MW195.31 g/mol
LogP2.25
Rot. Bonds5

About (E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one

(E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one (PubChem CID 146188205) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one
PubChem CID146188205
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one
SMILESCCC(C)C(=O)/C=C/CN1CCCC1
InChIInChI=1S/C12H21NO/c1-3-11(2)12(14)7-6-10-13-8-4-5-9-13/h6-7,11H,3-5,8-10H2,1-2H3/b7-6+
InChIKeyQXAMYDCQJKBGHO-VOTSOKGWSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methyloct-5-en-4-one
CID 14440741
(E)-6-(azetidin-1-yl)-2-methylhex-4-en-3-one;(E)-4-(azetidin-1-yl)-N-propan-2-ylbut-2-enamide;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one;(E)-2-methyl-6-piperidin-1-ylhex-4-en-3-one;(E)-2-methyl-6-pyrrolidin-1-ylhex-4-en-3-one;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-4-piperidin-1-yl-N-propan-2-ylbut-2-enamide;(E)-N-propan-2-yl-4-pyrrolidin-1-ylbut-2-enamide
CID 163845991
(E)-1,4-dipyrrolidin-1-ylbut-2-en-1-one
CID 126491189
(E)-4-(4-ethylpiperazin-1-yl)-N-propan-2-ylbut-2-enamide
CID 145196932
ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate
CID 80548987
(E)-1-amino-5-pyrrolidin-1-ylpent-3-en-2-one
CID 144995702
3-ethyl-8-methyldec-5-ene-4,7-dione
CID 173493765
(E)-4-methyl-1-[(2S)-1-methylpyrrolidin-2-yl]hex-1-en-3-one
CID 137471242
(E)-5-piperidin-1-ylpent-3-en-2-ol
CID 155350600
(E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one
CID 126624316
2-piperidin-1-ylethyl 2-methylbutanoate
CID 20697106
1-[(E)-5-methylhex-2-enyl]piperidine
CID 59434725

Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one?
The IUPAC name of (E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one (CID 146188205) is (E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one.
What is the SMILES notation for (E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one?
The canonical SMILES for (E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one is CCC(C)C(=O)/C=C/CN1CCCC1.
What is the InChIKey of (E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one?
The InChIKey is QXAMYDCQJKBGHO-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-11(2)12(14)7-6-10-13-8-4-5-9-13/h6-7,11H,3-5,8-10H2,1-2H3/b7-6+.
What are the key properties of (E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one?
(E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one has a molecular weight of 195.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one is sourced from PubChem (CID 146188205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).