(3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one

C12H20O3 — CID 146684360

IUPAC(3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one
SMILESCC(C)=CC[C@H]1C[C@@H](CCO)COC1=O
InChIInChI=1S/C12H20O3/c1-9(2)3-4-11-7-10(5-6-13)8-15-12(11)14/h3,10-11,13H,4-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyMNEILUOMSXRVCB-MNOVXSKESA-N
MW212.29 g/mol
LogP1.90
Rot. Bonds4

About (3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one

(3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one (PubChem CID 146684360) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one
PubChem CID146684360
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one
SMILESCC(C)=CC[C@H]1C[C@@H](CCO)COC1=O
InChIInChI=1S/C12H20O3/c1-9(2)3-4-11-7-10(5-6-13)8-15-12(11)14/h3,10-11,13H,4-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyMNEILUOMSXRVCB-MNOVXSKESA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-methylcyclohex-3-ene-1-carboxylate
CID 14066614
6-(Acetoxymethyl)-3-methyl-3-cyclohexene-1-carboxylic acid
CID 4621669
2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid
CID 15276322
1-(2-Hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid
CID 126546211
Ethyl 1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-ene-1-carboxylate
CID 49871280
2-Ethyl-6-(4-methoxy-2-((2-oxotetrahydro-2h-pyran-4-yl)methyl)butoxy)-6-oxohexyl 5-ethyloct-4-enoate
CID 134613109
ethyl (1S,6S)-6-(hydroxymethyl)-3-methylcyclohex-3-ene-1-carboxylate
CID 139255251
6-[(3S)-3,7-dimethyloct-6-enoxy]hexanoic acid
CID 488114
(E,8S)-10-hydroxy-4,8-dimethyl-2-propyl-dec-4-enoic acid
CID 6476238
Ethyl 2-(2-methylcyclohex-2-en-1-yl)acetate
CID 10726121
Methyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate
CID 13288971
5-(2-Hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one
CID 163148657

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one?
The IUPAC name of (3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one (CID 146684360) is (3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one.
What is the SMILES notation for (3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one?
The canonical SMILES for (3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one is CC(C)=CC[C@H]1C[C@@H](CCO)COC1=O.
What is the InChIKey of (3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one?
The InChIKey is MNEILUOMSXRVCB-MNOVXSKESA-N. The full InChI is InChI=1S/C12H20O3/c1-9(2)3-4-11-7-10(5-6-13)8-15-12(11)14/h3,10-11,13H,4-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one?
(3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one has a molecular weight of 212.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(2-hydroxyethyl)-3-(3-methylbut-2-enyl)oxan-2-one is sourced from PubChem (CID 146684360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).