(3S,4R)-4-cyclohexyl-3-methyloxetan-2-one

C10H16O2 — CID 11275238

IUPAC(3S,4R)-4-cyclohexyl-3-methyloxetan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]1C1CCCCC1
InChIInChI=1S/C10H16O2/c1-7-9(12-10(7)11)8-5-3-2-4-6-8/h7-9H,2-6H2,1H3/t7-,9-/m0/s1
InChIKeyXESPNBJGWJLHIN-CBAPKCEASA-N
MW168.24 g/mol
LogP2.13
Rot. Bonds1

About (3S,4R)-4-cyclohexyl-3-methyloxetan-2-one

(3S,4R)-4-cyclohexyl-3-methyloxetan-2-one (PubChem CID 11275238) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S,4R)-4-cyclohexyl-3-methyloxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-cyclohexyl-3-methyloxetan-2-one
PubChem CID11275238
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3S,4R)-4-cyclohexyl-3-methyloxetan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]1C1CCCCC1
InChIInChI=1S/C10H16O2/c1-7-9(12-10(7)11)8-5-3-2-4-6-8/h7-9H,2-6H2,1H3/t7-,9-/m0/s1
InChIKeyXESPNBJGWJLHIN-CBAPKCEASA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.13
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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Related Compounds

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3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
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CID 10398275
(2S,3R)-2-cyclohexyl-3-methyl-2,3-dihydropyran-4-one
CID 10821644
3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 14344498
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456
(3R,4S,14S)-4-hydroxy-3,14-dimethyl-oxacyclotetradecan-2-one
CID 10467617
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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-cyclohexyl-3-methyloxetan-2-one?
The IUPAC name of (3S,4R)-4-cyclohexyl-3-methyloxetan-2-one (CID 11275238) is (3S,4R)-4-cyclohexyl-3-methyloxetan-2-one.
What is the SMILES notation for (3S,4R)-4-cyclohexyl-3-methyloxetan-2-one?
The canonical SMILES for (3S,4R)-4-cyclohexyl-3-methyloxetan-2-one is C[C@@H]1C(=O)O[C@@H]1C1CCCCC1.
What is the InChIKey of (3S,4R)-4-cyclohexyl-3-methyloxetan-2-one?
The InChIKey is XESPNBJGWJLHIN-CBAPKCEASA-N. The full InChI is InChI=1S/C10H16O2/c1-7-9(12-10(7)11)8-5-3-2-4-6-8/h7-9H,2-6H2,1H3/t7-,9-/m0/s1.
What are the key properties of (3S,4R)-4-cyclohexyl-3-methyloxetan-2-one?
(3S,4R)-4-cyclohexyl-3-methyloxetan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-cyclohexyl-3-methyloxetan-2-one is sourced from PubChem (CID 11275238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).