cis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid

C12H20O4 — CID 90264909

IUPACcis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCCCOC(=O)[C@H]1C[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H20O4/c1-4-5-6-16-11(15)9-7-8(10(13)14)12(9,2)3/h8-9H,4-7H2,1-3H3,(H,13,14)/t8-,9+/m0/s1
InChIKeyWKZHOVACHPGPRF-DTWKUNHWSA-N
MW228.29 g/mol
LogP2.08
Rot. Bonds5

About cis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 90264909) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is cis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID90264909
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namecis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCCCOC(=O)[C@H]1C[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H20O4/c1-4-5-6-16-11(15)9-7-8(10(13)14)12(9,2)3/h8-9H,4-7H2,1-3H3,(H,13,14)/t8-,9+/m0/s1
InChIKeyWKZHOVACHPGPRF-DTWKUNHWSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid 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 cis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid (CID 90264909) is cis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid is CCCCOC(=O)[C@H]1C[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is WKZHOVACHPGPRF-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-16-11(15)9-7-8(10(13)14)12(9,2)3/h8-9H,4-7H2,1-3H3,(H,13,14)/t8-,9+/m0/s1.
What are the key properties of cis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid?
cis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-butoxycarbonyl-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 90264909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).