methyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate

C11H14O4 — CID 11074653

IUPACmethyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(OC)CCCC1=O
InChIInChI=1S/C11H14O4/c1-14-10-5-3-4-9(12)8(10)6-7-11(13)15-2/h6-7H,3-5H2,1-2H3/b7-6+
InChIKeyRONBDGKUGRXETM-VOTSOKGWSA-N
MW210.23 g/mol
LogP1.37
Rot. Bonds3

About methyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate

methyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate (PubChem CID 11074653) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate
PubChem CID11074653
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(OC)CCCC1=O
InChIInChI=1S/C11H14O4/c1-14-10-5-3-4-9(12)8(10)6-7-11(13)15-2/h6-7H,3-5H2,1-2H3/b7-6+
InChIKeyRONBDGKUGRXETM-VOTSOKGWSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate
CID 13449438
methyl 3-(cyclohexen-1-yl)prop-2-enoate
CID 53425583
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
CID 160615105
CID 160615105
methyl (Z)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enoate
CID 92532886
methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate
CID 123173978
methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid
CID 87486195
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate
CID 79895984
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
methyl (E)-3-(5-amino-2,4-dimethoxyphenyl)prop-2-enoate
CID 166001564
methyl 3-(5-ethylfuran-2-yl)prop-2-enoate
CID 54231207

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate (CID 11074653) is methyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate is COC(=O)/C=C/C1=C(OC)CCCC1=O.
What is the InChIKey of methyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate?
The InChIKey is RONBDGKUGRXETM-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H14O4/c1-14-10-5-3-4-9(12)8(10)6-7-11(13)15-2/h6-7H,3-5H2,1-2H3/b7-6+.
What are the key properties of methyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate?
methyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate has a molecular weight of 210.23 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-methoxy-6-oxocyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 11074653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).