(4S)-4-(ethylamino)-6-methylheptane-2,3-dione

C10H19NO2 — CID 18637711

IUPAC(4S)-4-(ethylamino)-6-methylheptane-2,3-dione
SMILESCCN[C@@H](CC(C)C)C(=O)C(C)=O
InChIInChI=1S/C10H19NO2/c1-5-11-9(6-7(2)3)10(13)8(4)12/h7,9,11H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyYTXZQTIIWIMJLE-VIFPVBQESA-N
MW185.27 g/mol
LogP1.17
Rot. Bonds6

About (4S)-4-(ethylamino)-6-methylheptane-2,3-dione

(4S)-4-(ethylamino)-6-methylheptane-2,3-dione (PubChem CID 18637711) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (4S)-4-(ethylamino)-6-methylheptane-2,3-dione.

Molecular Properties

Compound Name(4S)-4-(ethylamino)-6-methylheptane-2,3-dione
PubChem CID18637711
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(4S)-4-(ethylamino)-6-methylheptane-2,3-dione
SMILESCCN[C@@H](CC(C)C)C(=O)C(C)=O
InChIInChI=1S/C10H19NO2/c1-5-11-9(6-7(2)3)10(13)8(4)12/h7,9,11H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyYTXZQTIIWIMJLE-VIFPVBQESA-N
XLogP1.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(ethylamino)-6-methylheptane-2,3-dione?
The IUPAC name of (4S)-4-(ethylamino)-6-methylheptane-2,3-dione (CID 18637711) is (4S)-4-(ethylamino)-6-methylheptane-2,3-dione.
What is the SMILES notation for (4S)-4-(ethylamino)-6-methylheptane-2,3-dione?
The canonical SMILES for (4S)-4-(ethylamino)-6-methylheptane-2,3-dione is CCN[C@@H](CC(C)C)C(=O)C(C)=O.
What is the InChIKey of (4S)-4-(ethylamino)-6-methylheptane-2,3-dione?
The InChIKey is YTXZQTIIWIMJLE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO2/c1-5-11-9(6-7(2)3)10(13)8(4)12/h7,9,11H,5-6H2,1-4H3/t9-/m0/s1.
What are the key properties of (4S)-4-(ethylamino)-6-methylheptane-2,3-dione?
(4S)-4-(ethylamino)-6-methylheptane-2,3-dione has a molecular weight of 185.27 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(ethylamino)-6-methylheptane-2,3-dione is sourced from PubChem (CID 18637711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).