(E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one

C13H23NO — CID 146303116

IUPAC(E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one
SMILESCCCC(C)C(=O)/C=C/[C@H]1CCCN1C
InChIInChI=1S/C13H23NO/c1-4-6-11(2)13(15)9-8-12-7-5-10-14(12)3/h8-9,11-12H,4-7,10H2,1-3H3/b9-8+/t11?,12-/m1/s1
InChIKeyIXYTYIYKGFOPFA-FYODLMAKSA-N
MW209.33 g/mol
LogP2.64
Rot. Bonds5

About (E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one

(E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one (PubChem CID 146303116) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one.

Molecular Properties

Compound Name(E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one
PubChem CID146303116
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one
SMILESCCCC(C)C(=O)/C=C/[C@H]1CCCN1C
InChIInChI=1S/C13H23NO/c1-4-6-11(2)13(15)9-8-12-7-5-10-14(12)3/h8-9,11-12H,4-7,10H2,1-3H3/b9-8+/t11?,12-/m1/s1
InChIKeyIXYTYIYKGFOPFA-FYODLMAKSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.64
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

(6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one
CID 10465625
(2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one
CID 11775744
(2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]cyclohexan-1-one
CID 44350150
(2E)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]cyclopentan-1-one
CID 44350166
(2E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclopentan-1-one
CID 44350218
(2E)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one
CID 44350220
(2Z)-2-[[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methylidene]-6-methylcyclohexan-1-one
CID 44350318
(6Z)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one
CID 44350168
(2E)-2-pentylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride
CID 5467293
(2E)-2-(2-methylpropylidene)-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one;hydrochloride
CID 54598738
(E)-6-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylhept-4-en-3-one
CID 172576998
(6aR)-4-methyl-2-prop-2-enyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10583451

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one?
The IUPAC name of (E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one (CID 146303116) is (E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one.
What is the SMILES notation for (E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one?
The canonical SMILES for (E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one is CCCC(C)C(=O)/C=C/[C@H]1CCCN1C.
What is the InChIKey of (E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one?
The InChIKey is IXYTYIYKGFOPFA-FYODLMAKSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-6-11(2)13(15)9-8-12-7-5-10-14(12)3/h8-9,11-12H,4-7,10H2,1-3H3/b9-8+/t11?,12-/m1/s1.
What are the key properties of (E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one?
(E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one has a molecular weight of 209.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-[(2R)-1-methylpyrrolidin-2-yl]hept-1-en-3-one is sourced from PubChem (CID 146303116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).