(4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one

C14H22O2 — CID 11287497

IUPAC(4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H](C2CCCCC2)[C@@]1(C)CC
InChIInChI=1S/C14H22O2/c1-4-14(3)10(2)13(15)16-12(14)11-8-6-5-7-9-11/h11-12H,2,4-9H2,1,3H3/t12-,14+/m1/s1
InChIKeyJTMPACCNEDCEBP-OCCSQVGLSA-N
MW222.33 g/mol
LogP3.46
Rot. Bonds2

About (4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one

(4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one (PubChem CID 11287497) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one
PubChem CID11287497
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H](C2CCCCC2)[C@@]1(C)CC
InChIInChI=1S/C14H22O2/c1-4-14(3)10(2)13(15)16-12(14)11-8-6-5-7-9-11/h11-12H,2,4-9H2,1,3H3/t12-,14+/m1/s1
InChIKeyJTMPACCNEDCEBP-OCCSQVGLSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.46
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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Related Compounds

2-cyclohexyl-5-ethyl-5-methyl-1,3-dioxan-4-one
CID 158347322
5-cyclohexyl-4-ethyl-5H-1,3-oxazol-2-one
CID 70634055
2-cyclohexyl-5-methylidene-1,3-dioxolan-4-one
CID 14564325
3-cyclododecyl-2,2-dimethyloxirane
CID 84820740
diethyl 2-cyclohexyl-5,5-dimethyl-4-methylideneoxolane-3,3-dicarboxylate
CID 101161333
3-ethyl-3,4-dimethyloxetan-2-one
CID 87128552
4-ethyl-4-methyl-3-methylideneoxetan-2-one
CID 15082531
2-cyclopentyl-5-ethyl-5-methyl-3-(2-methylpropyl)imidazolidin-4-one
CID 83242568
21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione
CID 67708903
3-cyclopentyloxy-2-ethyl-2-methylcyclobutan-1-one
CID 66369255
3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
CID 162932737
(3aR,5aR,9R,9aS,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
CID 15828228

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one?
The IUPAC name of (4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one (CID 11287497) is (4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one.
What is the SMILES notation for (4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one?
The canonical SMILES for (4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one is C=C1C(=O)O[C@H](C2CCCCC2)[C@@]1(C)CC.
What is the InChIKey of (4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one?
The InChIKey is JTMPACCNEDCEBP-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-14(3)10(2)13(15)16-12(14)11-8-6-5-7-9-11/h11-12H,2,4-9H2,1,3H3/t12-,14+/m1/s1.
What are the key properties of (4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one?
(4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-cyclohexyl-4-ethyl-4-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 11287497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).