(3S,4R)-3-methyl-4-propan-2-yloxetan-2-one

C7H12O2 — CID 10749201

IUPAC(3S,4R)-3-methyl-4-propan-2-yloxetan-2-one
SMILESCC(C)[C@H]1OC(=O)[C@H]1C
InChIInChI=1S/C7H12O2/c1-4(2)6-5(3)7(8)9-6/h4-6H,1-3H3/t5-,6+/m0/s1
InChIKeyVFVVEJLRCBEJIF-NTSWFWBYSA-N
MW128.17 g/mol
LogP1.20
Rot. Bonds1

About (3S,4R)-3-methyl-4-propan-2-yloxetan-2-one

(3S,4R)-3-methyl-4-propan-2-yloxetan-2-one (PubChem CID 10749201) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (3S,4R)-3-methyl-4-propan-2-yloxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-methyl-4-propan-2-yloxetan-2-one
PubChem CID10749201
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(3S,4R)-3-methyl-4-propan-2-yloxetan-2-one
SMILESCC(C)[C@H]1OC(=O)[C@H]1C
InChIInChI=1S/C7H12O2/c1-4(2)6-5(3)7(8)9-6/h4-6H,1-3H3/t5-,6+/m0/s1
InChIKeyVFVVEJLRCBEJIF-NTSWFWBYSA-N
XLogP1.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-4-propan-2-yloxetan-2-one?
The IUPAC name of (3S,4R)-3-methyl-4-propan-2-yloxetan-2-one (CID 10749201) is (3S,4R)-3-methyl-4-propan-2-yloxetan-2-one.
What is the SMILES notation for (3S,4R)-3-methyl-4-propan-2-yloxetan-2-one?
The canonical SMILES for (3S,4R)-3-methyl-4-propan-2-yloxetan-2-one is CC(C)[C@H]1OC(=O)[C@H]1C.
What is the InChIKey of (3S,4R)-3-methyl-4-propan-2-yloxetan-2-one?
The InChIKey is VFVVEJLRCBEJIF-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4(2)6-5(3)7(8)9-6/h4-6H,1-3H3/t5-,6+/m0/s1.
What are the key properties of (3S,4R)-3-methyl-4-propan-2-yloxetan-2-one?
(3S,4R)-3-methyl-4-propan-2-yloxetan-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-4-propan-2-yloxetan-2-one is sourced from PubChem (CID 10749201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).