5-methoxy-5-oxo-3-propan-2-ylpentanoate

C9H15O4- — CID 71332648

IUPAC5-methoxy-5-oxo-3-propan-2-ylpentanoate
SMILESCOC(=O)CC(CC(=O)[O-])C(C)C
InChIInChI=1S/C9H16O4/c1-6(2)7(4-8(10)11)5-9(12)13-3/h6-7H,4-5H2,1-3H3,(H,10,11)/p-1
InChIKeyNROHRSFUMBLWAL-UHFFFAOYSA-M
MW187.21 g/mol
LogP-0.04
Rot. Bonds5

About 5-methoxy-5-oxo-3-propan-2-ylpentanoate

5-methoxy-5-oxo-3-propan-2-ylpentanoate (PubChem CID 71332648) has the molecular formula C9H15O4- and a molecular weight of 187.21 g/mol. Its IUPAC name is 5-methoxy-5-oxo-3-propan-2-ylpentanoate.

Molecular Properties

Compound Name5-methoxy-5-oxo-3-propan-2-ylpentanoate
PubChem CID71332648
Molecular FormulaC9H15O4-
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Name5-methoxy-5-oxo-3-propan-2-ylpentanoate
SMILESCOC(=O)CC(CC(=O)[O-])C(C)C
InChIInChI=1S/C9H16O4/c1-6(2)7(4-8(10)11)5-9(12)13-3/h6-7H,4-5H2,1-3H3,(H,10,11)/p-1
InChIKeyNROHRSFUMBLWAL-UHFFFAOYSA-M
XLogP-0.04
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-Dimethyl-pentanedioic acid dimethyl ester
CID 140489
Dimethyl methylglutarate
CID 118086
3-Isopropylglutaric acid
CID 77824
Trimethyl 1,2,3-propanetricarboxylate
CID 581486
5-Methoxy-3-methyl-5-oxopentanoic acid
CID 317555
(R)-1-Methyl hydrogen 3-methylglutarate
CID 6999733
Tetramethyl 2-isopropyl-1,1,3,3-propanetetracarboxylate
CID 2192490
Tetramethyl 2-methyl-1,1,3,3-propanetetracarboxylate
CID 2192496
Dimethyl 2,4-dimethylpentanedioate
CID 137437
Diethyl 2,4-dimethylpentanedioate
CID 261498
Dibutyl 3-methylpentanedioate
CID 41695
Dimethyl 3-methylglutarate
CID 519624

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-oxo-3-propan-2-ylpentanoate?
The IUPAC name of 5-methoxy-5-oxo-3-propan-2-ylpentanoate (CID 71332648) is 5-methoxy-5-oxo-3-propan-2-ylpentanoate.
What is the SMILES notation for 5-methoxy-5-oxo-3-propan-2-ylpentanoate?
The canonical SMILES for 5-methoxy-5-oxo-3-propan-2-ylpentanoate is COC(=O)CC(CC(=O)[O-])C(C)C.
What is the InChIKey of 5-methoxy-5-oxo-3-propan-2-ylpentanoate?
The InChIKey is NROHRSFUMBLWAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O4/c1-6(2)7(4-8(10)11)5-9(12)13-3/h6-7H,4-5H2,1-3H3,(H,10,11)/p-1.
What are the key properties of 5-methoxy-5-oxo-3-propan-2-ylpentanoate?
5-methoxy-5-oxo-3-propan-2-ylpentanoate has a molecular weight of 187.21 g/mol, XLogP of -0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-oxo-3-propan-2-ylpentanoate is sourced from PubChem (CID 71332648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).