3-butoxycarbonyl-3,4-dimethylpentanoic acid

C12H22O4 — CID 126712682

IUPAC3-butoxycarbonyl-3,4-dimethylpentanoic acid
SMILESCCCCOC(=O)C(C)(CC(=O)O)C(C)C
InChIInChI=1S/C12H22O4/c1-5-6-7-16-11(15)12(4,9(2)3)8-10(13)14/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyZXGQXJLSJWNBJR-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.47
Rot. Bonds7

About 3-butoxycarbonyl-3,4-dimethylpentanoic acid

3-butoxycarbonyl-3,4-dimethylpentanoic acid (PubChem CID 126712682) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-butoxycarbonyl-3,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-3,4-dimethylpentanoic acid
PubChem CID126712682
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3-butoxycarbonyl-3,4-dimethylpentanoic acid
SMILESCCCCOC(=O)C(C)(CC(=O)O)C(C)C
InChIInChI=1S/C12H22O4/c1-5-6-7-16-11(15)12(4,9(2)3)8-10(13)14/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyZXGQXJLSJWNBJR-UHFFFAOYSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-butoxycarbonyl-3,4-dimethylpentanoic 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

dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
3-butoxycarbonyl-3-hydroxyheptanoic acid
CID 89400300
butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
2-(dibutylamino)ethyl 2-ethyl-2,3-dimethylbutanoate
CID 144974044
1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate
CID 91699198
butyl 2-iodo-2-methylpropanoate
CID 87865989
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
butyl (3R)-3-amino-4,4,4-trifluoro-2,2-dimethylbutanoate
CID 151232274
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
butyl 2-methyl-2-propanoyloxypropanoate
CID 153381899

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-3,4-dimethylpentanoic acid?
The IUPAC name of 3-butoxycarbonyl-3,4-dimethylpentanoic acid (CID 126712682) is 3-butoxycarbonyl-3,4-dimethylpentanoic acid.
What is the SMILES notation for 3-butoxycarbonyl-3,4-dimethylpentanoic acid?
The canonical SMILES for 3-butoxycarbonyl-3,4-dimethylpentanoic acid is CCCCOC(=O)C(C)(CC(=O)O)C(C)C.
What is the InChIKey of 3-butoxycarbonyl-3,4-dimethylpentanoic acid?
The InChIKey is ZXGQXJLSJWNBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-6-7-16-11(15)12(4,9(2)3)8-10(13)14/h9H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 3-butoxycarbonyl-3,4-dimethylpentanoic acid?
3-butoxycarbonyl-3,4-dimethylpentanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-3,4-dimethylpentanoic acid is sourced from PubChem (CID 126712682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).