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

C8H14O3 — CID 45084905

IUPACcis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC1(C)[C@@H](CO)C[C@H]1C(=O)O
InChIInChI=1S/C8H14O3/c1-8(2)5(4-9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyUVNHICQQCWWSMK-RITPCOANSA-N
MW158.20 g/mol
LogP0.73
Rot. Bonds2

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

cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 45084905) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID45084905
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namecis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC1(C)[C@@H](CO)C[C@H]1C(=O)O
InChIInChI=1S/C8H14O3/c1-8(2)5(4-9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyUVNHICQQCWWSMK-RITPCOANSA-N
XLogP0.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid (CID 45084905) is cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid is CC1(C)[C@@H](CO)C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is UVNHICQQCWWSMK-RITPCOANSA-N. The full InChI is InChI=1S/C8H14O3/c1-8(2)5(4-9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid?
cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 45084905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).