methyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate

C12H14O5 — CID 91121041

IUPACmethyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate
SMILESCOC(=O)C=CC1=CC(OC)(OC)C(=O)C=C1
InChIInChI=1S/C12H14O5/c1-15-11(14)7-5-9-4-6-10(13)12(8-9,16-2)17-3/h4-8H,1-3H3
InChIKeyCLSUUUGKGGALGR-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.77
Rot. Bonds4

About methyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate

methyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate (PubChem CID 91121041) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate
PubChem CID91121041
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate
SMILESCOC(=O)C=CC1=CC(OC)(OC)C(=O)C=C1
InChIInChI=1S/C12H14O5/c1-15-11(14)7-5-9-4-6-10(13)12(8-9,16-2)17-3/h4-8H,1-3H3
InChIKeyCLSUUUGKGGALGR-UHFFFAOYSA-N
XLogP0.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate (CID 91121041) is methyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate is COC(=O)C=CC1=CC(OC)(OC)C(=O)C=C1.
What is the InChIKey of methyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate?
The InChIKey is CLSUUUGKGGALGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-11(14)7-5-9-4-6-10(13)12(8-9,16-2)17-3/h4-8H,1-3H3.
What are the key properties of methyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate?
methyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate has a molecular weight of 238.24 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3-dimethoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 91121041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).