ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate

C12H18O4 — CID 121016454

IUPACethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate
SMILESCCOC(=O)CCC1=C(OC)CCCC1=O
InChIInChI=1S/C12H18O4/c1-3-16-12(14)8-7-9-10(13)5-4-6-11(9)15-2/h3-8H2,1-2H3
InChIKeyTYWYBHGCQNUZMH-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds5

About ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate

ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate (PubChem CID 121016454) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate
PubChem CID121016454
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate
SMILESCCOC(=O)CCC1=C(OC)CCCC1=O
InChIInChI=1S/C12H18O4/c1-3-16-12(14)8-7-9-10(13)5-4-6-11(9)15-2/h3-8H2,1-2H3
InChIKeyTYWYBHGCQNUZMH-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 13445702
4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one
CID 100071
1-Cyclohexene-1-propanoic acid, 6-oxo-, ethyl ester
CID 10987178
5-Oxo-3,4,5,6,7,8-hexahydrocoumarin
CID 12229642
Ethyl 2-acetyloxycyclohexene-1-carboxylate
CID 15275619
Methyl 3-(2-methyl-6-oxocyclohexen-1-yl)propanoate
CID 21401782
2-(10-(Acetyloxy)decyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione
CID 11090205
(2-Acetylcyclohexen-1-yl) acetate
CID 13247259
Ethyl 2-(3-oxo-2-pentylcyclopenten-1-yl)acetate
CID 54054175
5-[2-(5-Acetyloxypentyl)-3,4-dioxocyclobuten-1-yl]pentyl acetate
CID 10893117
Ethyl 3-(3-oxocyclohex-1-en-1-yl)propanoate
CID 13265460
methyl 2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)acetate
CID 44471724

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate?
The IUPAC name of ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate (CID 121016454) is ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate?
The canonical SMILES for ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate is CCOC(=O)CCC1=C(OC)CCCC1=O.
What is the InChIKey of ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate?
The InChIKey is TYWYBHGCQNUZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-16-12(14)8-7-9-10(13)5-4-6-11(9)15-2/h3-8H2,1-2H3.
What are the key properties of ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate?
ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate has a molecular weight of 226.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxy-6-oxocyclohexen-1-yl)propanoate is sourced from PubChem (CID 121016454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).