propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate

C11H20O3 — CID 58957795

IUPACpropan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate
SMILESCC(C)OC(=O)CC(=O)[C@H](C)C(C)C
InChIInChI=1S/C11H20O3/c1-7(2)9(5)10(12)6-11(13)14-8(3)4/h7-9H,6H2,1-5H3/t9-/m1/s1
InChIKeyPOWFLQKXSNHOOT-SECBINFHSA-N
MW200.28 g/mol
LogP2.19
Rot. Bonds5

About propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate

propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate (PubChem CID 58957795) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate
PubChem CID58957795
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namepropan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate
SMILESCC(C)OC(=O)CC(=O)[C@H](C)C(C)C
InChIInChI=1S/C11H20O3/c1-7(2)9(5)10(12)6-11(13)14-8(3)4/h7-9H,6H2,1-5H3/t9-/m1/s1
InChIKeyPOWFLQKXSNHOOT-SECBINFHSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate?
The IUPAC name of propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate (CID 58957795) is propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate.
What is the SMILES notation for propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate?
The canonical SMILES for propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate is CC(C)OC(=O)CC(=O)[C@H](C)C(C)C.
What is the InChIKey of propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate?
The InChIKey is POWFLQKXSNHOOT-SECBINFHSA-N. The full InChI is InChI=1S/C11H20O3/c1-7(2)9(5)10(12)6-11(13)14-8(3)4/h7-9H,6H2,1-5H3/t9-/m1/s1.
What are the key properties of propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate?
propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate has a molecular weight of 200.28 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate is sourced from PubChem (CID 58957795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).