(3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one

C12H22O2 — CID 89382333

IUPAC(3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one
SMILESC=C[C@@H](OCC)C(CC(C)C)C(C)=O
InChIInChI=1S/C12H22O2/c1-6-12(14-7-2)11(10(5)13)8-9(3)4/h6,9,11-12H,1,7-8H2,2-5H3/t11?,12-/m1/s1
InChIKeyMTHQIZYXOQHDIL-PIJUOVFKSA-N
MW198.31 g/mol
LogP2.83
Rot. Bonds7

About (3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one

(3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one (PubChem CID 89382333) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one.

Molecular Properties

Compound Name(3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one
PubChem CID89382333
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one
SMILESC=C[C@@H](OCC)C(CC(C)C)C(C)=O
InChIInChI=1S/C12H22O2/c1-6-12(14-7-2)11(10(5)13)8-9(3)4/h6,9,11-12H,1,7-8H2,2-5H3/t11?,12-/m1/s1
InChIKeyMTHQIZYXOQHDIL-PIJUOVFKSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one?
The IUPAC name of (3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one (CID 89382333) is (3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one.
What is the SMILES notation for (3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one?
The canonical SMILES for (3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one is C=C[C@@H](OCC)C(CC(C)C)C(C)=O.
What is the InChIKey of (3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one?
The InChIKey is MTHQIZYXOQHDIL-PIJUOVFKSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-12(14-7-2)11(10(5)13)8-9(3)4/h6,9,11-12H,1,7-8H2,2-5H3/t11?,12-/m1/s1.
What are the key properties of (3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one?
(3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one is sourced from PubChem (CID 89382333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).