methyl 5-hydroxy-6-methyl-3-oxoheptanoate

C9H16O4 — CID 11171452

IUPACmethyl 5-hydroxy-6-methyl-3-oxoheptanoate
SMILESCOC(=O)CC(=O)CC(O)C(C)C
InChIInChI=1S/C9H16O4/c1-6(2)8(11)4-7(10)5-9(12)13-3/h6,8,11H,4-5H2,1-3H3
InChIKeyHKLVOUFGQBCUPQ-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.53
Rot. Bonds5

About methyl 5-hydroxy-6-methyl-3-oxoheptanoate

methyl 5-hydroxy-6-methyl-3-oxoheptanoate (PubChem CID 11171452) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl 5-hydroxy-6-methyl-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-6-methyl-3-oxoheptanoate
PubChem CID11171452
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl 5-hydroxy-6-methyl-3-oxoheptanoate
SMILESCOC(=O)CC(=O)CC(O)C(C)C
InChIInChI=1S/C9H16O4/c1-6(2)8(11)4-7(10)5-9(12)13-3/h6,8,11H,4-5H2,1-3H3
InChIKeyHKLVOUFGQBCUPQ-UHFFFAOYSA-N
XLogP0.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 5-hydroxy-6-methyl-3-oxoheptanoate?
The IUPAC name of methyl 5-hydroxy-6-methyl-3-oxoheptanoate (CID 11171452) is methyl 5-hydroxy-6-methyl-3-oxoheptanoate.
What is the SMILES notation for methyl 5-hydroxy-6-methyl-3-oxoheptanoate?
The canonical SMILES for methyl 5-hydroxy-6-methyl-3-oxoheptanoate is COC(=O)CC(=O)CC(O)C(C)C.
What is the InChIKey of methyl 5-hydroxy-6-methyl-3-oxoheptanoate?
The InChIKey is HKLVOUFGQBCUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(2)8(11)4-7(10)5-9(12)13-3/h6,8,11H,4-5H2,1-3H3.
What are the key properties of methyl 5-hydroxy-6-methyl-3-oxoheptanoate?
methyl 5-hydroxy-6-methyl-3-oxoheptanoate has a molecular weight of 188.22 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-6-methyl-3-oxoheptanoate is sourced from PubChem (CID 11171452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).