(3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one

C11H18O2 — CID 10012576

IUPAC(3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one
SMILESC[C@@H]1C(=O)O[C@@]1(C)C1CCCCC1
InChIInChI=1S/C11H18O2/c1-8-10(12)13-11(8,2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3/t8-,11-/m1/s1
InChIKeyGLAKRRNZCZGMOZ-LDYMZIIASA-N
MW182.26 g/mol
LogP2.52
Rot. Bonds1

About (3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one

(3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one (PubChem CID 10012576) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one
PubChem CID10012576
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one
SMILESC[C@@H]1C(=O)O[C@@]1(C)C1CCCCC1
InChIInChI=1S/C11H18O2/c1-8-10(12)13-11(8,2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3/t8-,11-/m1/s1
InChIKeyGLAKRRNZCZGMOZ-LDYMZIIASA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.52
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,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one?
The IUPAC name of (3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one (CID 10012576) is (3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one.
What is the SMILES notation for (3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one?
The canonical SMILES for (3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one is C[C@@H]1C(=O)O[C@@]1(C)C1CCCCC1.
What is the InChIKey of (3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one?
The InChIKey is GLAKRRNZCZGMOZ-LDYMZIIASA-N. The full InChI is InChI=1S/C11H18O2/c1-8-10(12)13-11(8,2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3/t8-,11-/m1/s1.
What are the key properties of (3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one?
(3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one is sourced from PubChem (CID 10012576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).