hydroxymethyl cyclobutanecarboxylate

C6H10O3 — CID 137371714

IUPAChydroxymethyl cyclobutanecarboxylate
SMILESO=C(OCO)C1CCC1
InChIInChI=1S/C6H10O3/c7-4-9-6(8)5-2-1-3-5/h5,7H,1-4H2
InChIKeyNIMFVOSUMZEVHS-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.28
Rot. Bonds2

About hydroxymethyl cyclobutanecarboxylate

hydroxymethyl cyclobutanecarboxylate (PubChem CID 137371714) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is hydroxymethyl cyclobutanecarboxylate.

Molecular Properties

Compound Namehydroxymethyl cyclobutanecarboxylate
PubChem CID137371714
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Namehydroxymethyl cyclobutanecarboxylate
SMILESO=C(OCO)C1CCC1
InChIInChI=1S/C6H10O3/c7-4-9-6(8)5-2-1-3-5/h5,7H,1-4H2
InChIKeyNIMFVOSUMZEVHS-UHFFFAOYSA-N
XLogP0.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl 4-methylcyclohexane-1-carboxylate
CID 137371727
2-oxoethyl cyclobutanecarboxylate
CID 155591676
2-fluoroethyl cyclobutanecarboxylate
CID 45090053
hydroxymethyl oxetane-3-carboxylate
CID 175148015
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
2-[2-(2-methoxyethoxy)ethoxy]ethyl cyclobutanecarboxylate
CID 10192770
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
(cyclobutylamino)methyl cyclohexanecarboxylate
CID 151663957
[2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate
CID 78759962
prop-2-enyl cyclododecanecarboxylate
CID 139624721
2-aminoethyl cyclohexanecarboxylate;hydrochloride
CID 67519694
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] cyclobutanecarboxylate
CID 142797891

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl cyclobutanecarboxylate?
The IUPAC name of hydroxymethyl cyclobutanecarboxylate (CID 137371714) is hydroxymethyl cyclobutanecarboxylate.
What is the SMILES notation for hydroxymethyl cyclobutanecarboxylate?
The canonical SMILES for hydroxymethyl cyclobutanecarboxylate is O=C(OCO)C1CCC1.
What is the InChIKey of hydroxymethyl cyclobutanecarboxylate?
The InChIKey is NIMFVOSUMZEVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c7-4-9-6(8)5-2-1-3-5/h5,7H,1-4H2.
What are the key properties of hydroxymethyl cyclobutanecarboxylate?
hydroxymethyl cyclobutanecarboxylate has a molecular weight of 130.14 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl cyclobutanecarboxylate is sourced from PubChem (CID 137371714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).