methyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate

C13H18O3 — CID 11160379

IUPACmethyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate
SMILESC=C1C(C)(C)C=CC(=O)[C@]1(C)CC(=O)OC
InChIInChI=1S/C13H18O3/c1-9-12(2,3)7-6-10(14)13(9,4)8-11(15)16-5/h6-7H,1,8H2,2-5H3/t13-/m1/s1
InChIKeyHEENNYSWBRXHIT-CYBMUJFWSA-N
MW222.28 g/mol
LogP2.28
Rot. Bonds2

About methyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate

methyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate (PubChem CID 11160379) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate
PubChem CID11160379
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate
SMILESC=C1C(C)(C)C=CC(=O)[C@]1(C)CC(=O)OC
InChIInChI=1S/C13H18O3/c1-9-12(2,3)7-6-10(14)13(9,4)8-11(15)16-5/h6-7H,1,8H2,2-5H3/t13-/m1/s1
InChIKeyHEENNYSWBRXHIT-CYBMUJFWSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.28
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-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate (CID 11160379) is methyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate is C=C1C(C)(C)C=CC(=O)[C@]1(C)CC(=O)OC.
What is the InChIKey of methyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate?
The InChIKey is HEENNYSWBRXHIT-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-12(2,3)7-6-10(14)13(9,4)8-11(15)16-5/h6-7H,1,8H2,2-5H3/t13-/m1/s1.
What are the key properties of methyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate?
methyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate has a molecular weight of 222.28 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-1,5,5-trimethyl-6-methylidene-2-oxocyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 11160379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).