1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid

C9H14O4 — CID 115017052

IUPAC1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CC(C)(C)C1
InChIInChI=1S/C9H14O4/c1-8(2)4-9(5-8,6(10)11)7(12)13-3/h4-5H2,1-3H3,(H,10,11)
InChIKeyMQNVVFYTKUTCFE-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.05
Rot. Bonds2

About 1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid

1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid (PubChem CID 115017052) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
PubChem CID115017052
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CC(C)(C)C1
InChIInChI=1S/C9H14O4/c1-8(2)4-9(5-8,6(10)11)7(12)13-3/h4-5H2,1-3H3,(H,10,11)
InChIKeyMQNVVFYTKUTCFE-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(hydroxymethyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 115013996
(1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid
CID 165478572
dimethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
CID 58243403
methyl 1-hydroxy-3,3-dimethylcyclopentane-1-carboxylate
CID 80700288
(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 10900684
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 23423440
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
methyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 580337
2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid
CID 54275810
methyl 5-acetylspiro[2.3]hexane-5-carboxylate
CID 79560182
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid (CID 115017052) is 1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid is COC(=O)C1(C(=O)O)CC(C)(C)C1.
What is the InChIKey of 1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is MQNVVFYTKUTCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-8(2)4-9(5-8,6(10)11)7(12)13-3/h4-5H2,1-3H3,(H,10,11).
What are the key properties of 1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid?
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 115017052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).