3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid

C9H16O3 — CID 115014004

IUPAC3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid
SMILESCCCC1(C(=O)O)CC(C)(O)C1
InChIInChI=1S/C9H16O3/c1-3-4-9(7(10)11)5-8(2,12)6-9/h12H,3-6H2,1-2H3,(H,10,11)
InChIKeyQKYATKBRWJCBAO-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.40
Rot. Bonds3

About 3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid

3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid (PubChem CID 115014004) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid
PubChem CID115014004
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid
SMILESCCCC1(C(=O)O)CC(C)(O)C1
InChIInChI=1S/C9H16O3/c1-3-4-9(7(10)11)5-8(2,12)6-9/h12H,3-6H2,1-2H3,(H,10,11)
InChIKeyQKYATKBRWJCBAO-UHFFFAOYSA-N
XLogP1.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-propylcyclooctane-1-carboxylic acid
CID 80611944
1,1-dioxo-4-propylthiane-4-carboxylic acid
CID 118669196
4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681
1-acetyl-4-propylpiperidine-4-carboxylic acid
CID 63125183
(1R)-3-methylidene-1-propylcyclopentane-1-carboxylic acid
CID 124673165
4-propyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
CID 63126397
1-(3-methylbutan-2-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 65064430
hexane;1,3,5-trimethylcyclohexane-1,3,5-triol
CID 175548282
1-ethyl-3-fluoro-3-methylcyclobutane-1-carboxylic acid
CID 115012546
3-isocyanato-1-methyl-3-propylcyclobutan-1-ol
CID 115013593
4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid
CID 22610211
1-nonylcyclopropane-1-carboxylic acid
CID 54124337

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid (CID 115014004) is 3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid is CCCC1(C(=O)O)CC(C)(O)C1.
What is the InChIKey of 3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid?
The InChIKey is QKYATKBRWJCBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-9(7(10)11)5-8(2,12)6-9/h12H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid?
3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid has a molecular weight of 172.22 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 115014004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).