methyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate

C15H24O3 — CID 163153381

IUPACmethyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C[C@H]1C=C(C)CC[C@H]1C(C)(C)C(C)=O
InChIInChI=1S/C15H24O3/c1-10-6-7-13(15(3,4)11(2)16)12(8-10)9-14(17)18-5/h8,12-13H,6-7,9H2,1-5H3/t12-,13-/m1/s1
InChIKeyOERFWFZYYDCGRS-CHWSQXEVSA-N
MW252.35 g/mol
LogP3.14
Rot. Bonds4

About methyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate

methyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate (PubChem CID 163153381) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate
PubChem CID163153381
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C[C@H]1C=C(C)CC[C@H]1C(C)(C)C(C)=O
InChIInChI=1S/C15H24O3/c1-10-6-7-13(15(3,4)11(2)16)12(8-10)9-14(17)18-5/h8,12-13H,6-7,9H2,1-5H3/t12-,13-/m1/s1
InChIKeyOERFWFZYYDCGRS-CHWSQXEVSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate (CID 163153381) is methyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate is COC(=O)C[C@H]1C=C(C)CC[C@H]1C(C)(C)C(C)=O.
What is the InChIKey of methyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate?
The InChIKey is OERFWFZYYDCGRS-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-6-7-13(15(3,4)11(2)16)12(8-10)9-14(17)18-5/h8,12-13H,6-7,9H2,1-5H3/t12-,13-/m1/s1.
What are the key properties of methyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate?
methyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate has a molecular weight of 252.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,6R)-3-methyl-6-(2-methyl-3-oxobutan-2-yl)cyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 163153381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).