(4S)-4-methylhexan-2-one;pyrrolidin-2-one

C11H21NO2 — CID 142272502

IUPAC(4S)-4-methylhexan-2-one;pyrrolidin-2-one
SMILESCC[C@H](C)CC(C)=O.O=C1CCCN1
InChIInChI=1S/C7H14O.C4H7NO/c1-4-6(2)5-7(3)8;6-4-2-1-3-5-4/h6H,4-5H2,1-3H3;1-3H2,(H,5,6)/t6-;/m0./s1
InChIKeyLSSHSMNNDXSZGC-RGMNGODLSA-N
MW199.29 g/mol
LogP1.91
Rot. Bonds3

About (4S)-4-methylhexan-2-one;pyrrolidin-2-one

(4S)-4-methylhexan-2-one;pyrrolidin-2-one (PubChem CID 142272502) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (4S)-4-methylhexan-2-one;pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-methylhexan-2-one;pyrrolidin-2-one
PubChem CID142272502
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(4S)-4-methylhexan-2-one;pyrrolidin-2-one
SMILESCC[C@H](C)CC(C)=O.O=C1CCCN1
InChIInChI=1S/C7H14O.C4H7NO/c1-4-6(2)5-7(3)8;6-4-2-1-3-5-4/h6H,4-5H2,1-3H3;1-3H2,(H,5,6)/t6-;/m0./s1
InChIKeyLSSHSMNNDXSZGC-RGMNGODLSA-N
XLogP1.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methylhexan-2-one;pyrrolidin-2-one?
The IUPAC name of (4S)-4-methylhexan-2-one;pyrrolidin-2-one (CID 142272502) is (4S)-4-methylhexan-2-one;pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-methylhexan-2-one;pyrrolidin-2-one?
The canonical SMILES for (4S)-4-methylhexan-2-one;pyrrolidin-2-one is CC[C@H](C)CC(C)=O.O=C1CCCN1.
What is the InChIKey of (4S)-4-methylhexan-2-one;pyrrolidin-2-one?
The InChIKey is LSSHSMNNDXSZGC-RGMNGODLSA-N. The full InChI is InChI=1S/C7H14O.C4H7NO/c1-4-6(2)5-7(3)8;6-4-2-1-3-5-4/h6H,4-5H2,1-3H3;1-3H2,(H,5,6)/t6-;/m0./s1.
What are the key properties of (4S)-4-methylhexan-2-one;pyrrolidin-2-one?
(4S)-4-methylhexan-2-one;pyrrolidin-2-one has a molecular weight of 199.29 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methylhexan-2-one;pyrrolidin-2-one is sourced from PubChem (CID 142272502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).