2-(1-methoxypropyl)-3-methylbutanedioate

C9H14O5-2 — CID 18715999

IUPAC2-(1-methoxypropyl)-3-methylbutanedioate
SMILESCCC(OC)C(C(=O)[O-])C(C)C(=O)[O-]
InChIInChI=1S/C9H16O5/c1-4-6(14-3)7(9(12)13)5(2)8(10)11/h5-7H,4H2,1-3H3,(H,10,11)(H,12,13)/p-2
InChIKeyYWULBLLMHWKYAE-UHFFFAOYSA-L
MW202.21 g/mol
LogP-1.84
Rot. Bonds6

About 2-(1-methoxypropyl)-3-methylbutanedioate

2-(1-methoxypropyl)-3-methylbutanedioate (PubChem CID 18715999) has the molecular formula C9H14O5-2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-(1-methoxypropyl)-3-methylbutanedioate.

Molecular Properties

Compound Name2-(1-methoxypropyl)-3-methylbutanedioate
PubChem CID18715999
Molecular FormulaC9H14O5-2
Molecular Weight202.21 g/mol
Exact Mass202.09
IUPAC Name2-(1-methoxypropyl)-3-methylbutanedioate
SMILESCCC(OC)C(C(=O)[O-])C(C)C(=O)[O-]
InChIInChI=1S/C9H16O5/c1-4-6(14-3)7(9(12)13)5(2)8(10)11/h5-7H,4H2,1-3H3,(H,10,11)(H,12,13)/p-2
InChIKeyYWULBLLMHWKYAE-UHFFFAOYSA-L
XLogP-1.84
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1-methoxypropyl)-3-methylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxypropyl)-3-methylbutanedioate?
The IUPAC name of 2-(1-methoxypropyl)-3-methylbutanedioate (CID 18715999) is 2-(1-methoxypropyl)-3-methylbutanedioate.
What is the SMILES notation for 2-(1-methoxypropyl)-3-methylbutanedioate?
The canonical SMILES for 2-(1-methoxypropyl)-3-methylbutanedioate is CCC(OC)C(C(=O)[O-])C(C)C(=O)[O-].
What is the InChIKey of 2-(1-methoxypropyl)-3-methylbutanedioate?
The InChIKey is YWULBLLMHWKYAE-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H16O5/c1-4-6(14-3)7(9(12)13)5(2)8(10)11/h5-7H,4H2,1-3H3,(H,10,11)(H,12,13)/p-2.
What are the key properties of 2-(1-methoxypropyl)-3-methylbutanedioate?
2-(1-methoxypropyl)-3-methylbutanedioate has a molecular weight of 202.21 g/mol, XLogP of -1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxypropyl)-3-methylbutanedioate is sourced from PubChem (CID 18715999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).