methyl cyclobutanecarboxylate;hydrate

C6H12O3 — CID 175300594

IUPACmethyl cyclobutanecarboxylate;hydrate
SMILESCOC(=O)C1CCC1.O
InChIInChI=1S/C6H10O2.H2O/c1-8-6(7)5-3-2-4-5;/h5H,2-4H2,1H3;1H2
InChIKeySGVJMQUQTFKSMY-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.13
Rot. Bonds1

About methyl cyclobutanecarboxylate;hydrate

methyl cyclobutanecarboxylate;hydrate (PubChem CID 175300594) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is methyl cyclobutanecarboxylate;hydrate.

Molecular Properties

Compound Namemethyl cyclobutanecarboxylate;hydrate
PubChem CID175300594
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Namemethyl cyclobutanecarboxylate;hydrate
SMILESCOC(=O)C1CCC1.O
InChIInChI=1S/C6H10O2.H2O/c1-8-6(7)5-3-2-4-5;/h5H,2-4H2,1H3;1H2
InChIKeySGVJMQUQTFKSMY-UHFFFAOYSA-N
XLogP0.13
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
ethane;methyl cyclohexanecarboxylate
CID 90871014
methyl 3-hydroxycyclohexane-1-carboxylate;hydrate
CID 172848258
cyclopentanecarboxylic acid;methane;methyl cyclopentanecarboxylate
CID 162270399
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793
trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate
CID 159774506
methyl cyclohexanecarboxylate;methyl piperidine-4-carboxylate
CID 158261910
methyl (4R)-azepane-4-carboxylate
CID 45090253

Frequently Asked Questions

What is the IUPAC name of methyl cyclobutanecarboxylate;hydrate?
The IUPAC name of methyl cyclobutanecarboxylate;hydrate (CID 175300594) is methyl cyclobutanecarboxylate;hydrate.
What is the SMILES notation for methyl cyclobutanecarboxylate;hydrate?
The canonical SMILES for methyl cyclobutanecarboxylate;hydrate is COC(=O)C1CCC1.O.
What is the InChIKey of methyl cyclobutanecarboxylate;hydrate?
The InChIKey is SGVJMQUQTFKSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.H2O/c1-8-6(7)5-3-2-4-5;/h5H,2-4H2,1H3;1H2.
What are the key properties of methyl cyclobutanecarboxylate;hydrate?
methyl cyclobutanecarboxylate;hydrate has a molecular weight of 132.16 g/mol, XLogP of 0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl cyclobutanecarboxylate;hydrate is sourced from PubChem (CID 175300594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).