ethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate

C14H20O5 — CID 86715428

IUPACethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate
SMILESCCOC(=O)COC1C(C)=CC(C=O)=CC1(C)OC
InChIInChI=1S/C14H20O5/c1-5-18-12(16)9-19-13-10(2)6-11(8-15)7-14(13,3)17-4/h6-8,13H,5,9H2,1-4H3
InChIKeyUXYLPLKKYUFSAS-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.42
Rot. Bonds6

About ethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate

ethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate (PubChem CID 86715428) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate
PubChem CID86715428
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate
SMILESCCOC(=O)COC1C(C)=CC(C=O)=CC1(C)OC
InChIInChI=1S/C14H20O5/c1-5-18-12(16)9-19-13-10(2)6-11(8-15)7-14(13,3)17-4/h6-8,13H,5,9H2,1-4H3
InChIKeyUXYLPLKKYUFSAS-UHFFFAOYSA-N
XLogP1.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate?
The IUPAC name of ethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate (CID 86715428) is ethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate.
What is the SMILES notation for ethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate?
The canonical SMILES for ethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate is CCOC(=O)COC1C(C)=CC(C=O)=CC1(C)OC.
What is the InChIKey of ethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate?
The InChIKey is UXYLPLKKYUFSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-18-12(16)9-19-13-10(2)6-11(8-15)7-14(13,3)17-4/h6-8,13H,5,9H2,1-4H3.
What are the key properties of ethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate?
ethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate has a molecular weight of 268.31 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-formyl-6-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate is sourced from PubChem (CID 86715428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).