methyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate

C11H14O5 — CID 156603021

IUPACmethyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate
SMILESCOC(=O)C=CC1(O)C=CC(=O)CC1OC
InChIInChI=1S/C11H14O5/c1-15-9-7-8(12)3-5-11(9,14)6-4-10(13)16-2/h3-6,9,14H,7H2,1-2H3
InChIKeyPQHLYDVQONASLU-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.01
Rot. Bonds3

About methyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate

methyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate (PubChem CID 156603021) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate
PubChem CID156603021
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate
SMILESCOC(=O)C=CC1(O)C=CC(=O)CC1OC
InChIInChI=1S/C11H14O5/c1-15-9-7-8(12)3-5-11(9,14)6-4-10(13)16-2/h3-6,9,14H,7H2,1-2H3
InChIKeyPQHLYDVQONASLU-UHFFFAOYSA-N
XLogP-0.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate (CID 156603021) is methyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate is COC(=O)C=CC1(O)C=CC(=O)CC1OC.
What is the InChIKey of methyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate?
The InChIKey is PQHLYDVQONASLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-15-9-7-8(12)3-5-11(9,14)6-4-10(13)16-2/h3-6,9,14H,7H2,1-2H3.
What are the key properties of methyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate?
methyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate has a molecular weight of 226.23 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate is sourced from PubChem (CID 156603021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).