cyclobutane;methyl prop-2-enoate;hydrate

C8H16O3 — CID 157183952

IUPACcyclobutane;methyl prop-2-enoate;hydrate
SMILESC1CCC1.C=CC(=O)OC.O
InChIInChI=1S/C4H6O2.C4H8.H2O/c1-3-4(5)6-2;1-2-4-3-1;/h3H,1H2,2H3;1-4H2;1H2
InChIKeySNEKVCONCJANPR-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.08
Rot. Bonds1

About cyclobutane;methyl prop-2-enoate;hydrate

cyclobutane;methyl prop-2-enoate;hydrate (PubChem CID 157183952) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is cyclobutane;methyl prop-2-enoate;hydrate.

Molecular Properties

Compound Namecyclobutane;methyl prop-2-enoate;hydrate
PubChem CID157183952
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namecyclobutane;methyl prop-2-enoate;hydrate
SMILESC1CCC1.C=CC(=O)OC.O
InChIInChI=1S/C4H6O2.C4H8.H2O/c1-3-4(5)6-2;1-2-4-3-1;/h3H,1H2,2H3;1-4H2;1H2
InChIKeySNEKVCONCJANPR-UHFFFAOYSA-N
XLogP1.08
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclobutane;methyl prop-2-enoate;hydrate?
The IUPAC name of cyclobutane;methyl prop-2-enoate;hydrate (CID 157183952) is cyclobutane;methyl prop-2-enoate;hydrate.
What is the SMILES notation for cyclobutane;methyl prop-2-enoate;hydrate?
The canonical SMILES for cyclobutane;methyl prop-2-enoate;hydrate is C1CCC1.C=CC(=O)OC.O.
What is the InChIKey of cyclobutane;methyl prop-2-enoate;hydrate?
The InChIKey is SNEKVCONCJANPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C4H8.H2O/c1-3-4(5)6-2;1-2-4-3-1;/h3H,1H2,2H3;1-4H2;1H2.
What are the key properties of cyclobutane;methyl prop-2-enoate;hydrate?
cyclobutane;methyl prop-2-enoate;hydrate has a molecular weight of 160.21 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;methyl prop-2-enoate;hydrate is sourced from PubChem (CID 157183952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).