2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid

C9H17ClO4 — CID 106668319

IUPAC2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid
SMILESCOC(C)(C)CCOCC(Cl)C(=O)O
InChIInChI=1S/C9H17ClO4/c1-9(2,13-3)4-5-14-6-7(10)8(11)12/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyWOSZSMBCKKGAQT-UHFFFAOYSA-N
MW224.68 g/mol
LogP1.51
Rot. Bonds7

About 2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid

2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid (PubChem CID 106668319) has the molecular formula C9H17ClO4 and a molecular weight of 224.68 g/mol. Its IUPAC name is 2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid.

Molecular Properties

Compound Name2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid
PubChem CID106668319
Molecular FormulaC9H17ClO4
Molecular Weight224.68 g/mol
Exact Mass224.08
IUPAC Name2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid
SMILESCOC(C)(C)CCOCC(Cl)C(=O)O
InChIInChI=1S/C9H17ClO4/c1-9(2,13-3)4-5-14-6-7(10)8(11)12/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyWOSZSMBCKKGAQT-UHFFFAOYSA-N
XLogP1.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.68
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoic acid
CID 106666683
1-chloro-3-(3-methoxy-3-methylbutoxy)propan-2-ol
CID 106665499
3-amino-2-(3-methoxy-3-methylbutoxy)propanoic acid
CID 106668506
2-hydroxy-3-(3-methoxy-3-methylbutoxy)-2-methylpropanoic acid
CID 106664715
3-(3-methoxy-3-methylbutoxy)-2-(propan-2-ylamino)propanamide
CID 106666791
4-(3-methoxy-3-methylbutoxy)butan-2-one
CID 58421309
5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid
CID 106668336
(3S)-4-(3-methoxy-3-methylbutoxy)-3-methylbutanal
CID 59869395
acetic acid;(3-methoxy-3-methylbutyl) acetate
CID 162329695
1-(3-methoxy-3-methylbutoxy)-2,3-dimethylbut-2-ene
CID 134299988
2-(3-methoxy-3-methylbutoxy)ethanethioamide
CID 106665735
ethyl 2-(cyclopropylamino)-3-(3-methoxy-3-methylbutoxy)propanoate
CID 106666692

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid?
The IUPAC name of 2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid (CID 106668319) is 2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid.
What is the SMILES notation for 2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid?
The canonical SMILES for 2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid is COC(C)(C)CCOCC(Cl)C(=O)O.
What is the InChIKey of 2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid?
The InChIKey is WOSZSMBCKKGAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO4/c1-9(2,13-3)4-5-14-6-7(10)8(11)12/h7H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid?
2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid has a molecular weight of 224.68 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-methoxy-3-methylbutoxy)propanoic acid is sourced from PubChem (CID 106668319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).