(3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one

C7H10O2 — CID 46201328

IUPAC(3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one
SMILESC=C(C)[C@@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C7H10O2/c1-4(2)6-5(3)7(8)9-6/h5-6H,1H2,2-3H3/t5-,6+/m1/s1
InChIKeyUABNZFPLXFAZJW-RITPCOANSA-N
MW126.16 g/mol
LogP1.12
Rot. Bonds1

About (3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one

(3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one (PubChem CID 46201328) has the molecular formula C7H10O2 and a molecular weight of 126.16 g/mol. Its IUPAC name is (3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one
PubChem CID46201328
Molecular FormulaC7H10O2
Molecular Weight126.16 g/mol
Exact Mass126.07
IUPAC Name(3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one
SMILESC=C(C)[C@@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C7H10O2/c1-4(2)6-5(3)7(8)9-6/h5-6H,1H2,2-3H3/t5-,6+/m1/s1
InChIKeyUABNZFPLXFAZJW-RITPCOANSA-N
XLogP1.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one?
The IUPAC name of (3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one (CID 46201328) is (3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one.
What is the SMILES notation for (3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one?
The canonical SMILES for (3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one is C=C(C)[C@@H]1OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one?
The InChIKey is UABNZFPLXFAZJW-RITPCOANSA-N. The full InChI is InChI=1S/C7H10O2/c1-4(2)6-5(3)7(8)9-6/h5-6H,1H2,2-3H3/t5-,6+/m1/s1.
What are the key properties of (3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one?
(3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one has a molecular weight of 126.16 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one is sourced from PubChem (CID 46201328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).