methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate

C11H16O3 — CID 102131587

IUPACmethyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate
SMILESCOC(=O)CCC1=CC[C@@H](C)CC1=O
InChIInChI=1S/C11H16O3/c1-8-3-4-9(10(12)7-8)5-6-11(13)14-2/h4,8H,3,5-7H2,1-2H3/t8-/m1/s1
InChIKeyADJVZULSFPIVMC-MRVPVSSYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds3

About methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate

methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate (PubChem CID 102131587) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate
PubChem CID102131587
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate
SMILESCOC(=O)CCC1=CC[C@@H](C)CC1=O
InChIInChI=1S/C11H16O3/c1-8-3-4-9(10(12)7-8)5-6-11(13)14-2/h4,8H,3,5-7H2,1-2H3/t8-/m1/s1
InChIKeyADJVZULSFPIVMC-MRVPVSSYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Carbethoxy-3-methyl-2-cyclohexen-1-one
CID 79020
2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
Methyl 2-[2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145980522
Methyl 2-[2-(cyclopentylmethylidene)-3-oxocyclopentyl]acetate
CID 145980783
Methyl 2-[2-(3-methylbutylidene)-3-oxocyclopentyl]acetate
CID 145991782
ethyl 2-[(2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145992434
Methyl 2-[2-(2-ethylhexylidene)-3-oxocyclopentyl]acetate
CID 145994094
Juvabione
CID 442381
Methyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11137754

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate?
The IUPAC name of methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate (CID 102131587) is methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate?
The canonical SMILES for methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate is COC(=O)CCC1=CC[C@@H](C)CC1=O.
What is the InChIKey of methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate?
The InChIKey is ADJVZULSFPIVMC-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8-3-4-9(10(12)7-8)5-6-11(13)14-2/h4,8H,3,5-7H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate?
methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propanoate is sourced from PubChem (CID 102131587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).