ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate

C13H18O3 — CID 134886560

IUPACethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)[C@H]1C=CC=C[C@H]1C
InChIInChI=1S/C13H18O3/c1-4-16-13(15)12(10(3)14)11-8-6-5-7-9(11)2/h5-9,11-12H,4H2,1-3H3/t9-,11+,12?/m1/s1
InChIKeyOXPIMJFGAOOKNS-BVAQLPTGSA-N
MW222.28 g/mol
LogP2.13
Rot. Bonds4

About ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate

ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate (PubChem CID 134886560) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate
PubChem CID134886560
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)[C@H]1C=CC=C[C@H]1C
InChIInChI=1S/C13H18O3/c1-4-16-13(15)12(10(3)14)11-8-6-5-7-9(11)2/h5-9,11-12H,4H2,1-3H3/t9-,11+,12?/m1/s1
InChIKeyOXPIMJFGAOOKNS-BVAQLPTGSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-Methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)
CID 549414
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
3-Cyclohexene-1-carboxylic acid, 6,6-dimethyl-2-methylene-, ethyl ester
CID 118200
Butyl cyclohex-3-ene-1-carboxylate
CID 3015950
Siglure
CID 164964
Isopropyl cyclohexane-3-ene carboxylate
CID 15930975
ethyl (E)-2-acetylhex-4-enoate
CID 5970460
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
Ethyl 2-oxocyclohex-3-ene-1-carboxylate
CID 12579005
1-Methylpropyl trans-6-methyl-3-cyclohexene-1-carboxylate
CID 68112639
6,6-Dimethyl-2-carbomethoxycyclohex-4-enone
CID 129845251
Ethyl 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 132085082

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate (CID 134886560) is ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)[C@H]1C=CC=C[C@H]1C.
What is the InChIKey of ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate?
The InChIKey is OXPIMJFGAOOKNS-BVAQLPTGSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-16-13(15)12(10(3)14)11-8-6-5-7-9(11)2/h5-9,11-12H,4H2,1-3H3/t9-,11+,12?/m1/s1.
What are the key properties of ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate?
ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate has a molecular weight of 222.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate is sourced from PubChem (CID 134886560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).