methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate

C13H18O4 — CID 66681803

IUPACmethyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate
SMILESC=C(C)C1(OC)C=C(OC)C=CC1C(=O)OC
InChIInChI=1S/C13H18O4/c1-9(2)13(17-5)8-10(15-3)6-7-11(13)12(14)16-4/h6-8,11H,1H2,2-5H3
InChIKeyDPXGGOMNQAIGJN-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.84
Rot. Bonds4

About methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate

methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 66681803) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate
PubChem CID66681803
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate
SMILESC=C(C)C1(OC)C=C(OC)C=CC1C(=O)OC
InChIInChI=1S/C13H18O4/c1-9(2)13(17-5)8-10(15-3)6-7-11(13)12(14)16-4/h6-8,11H,1H2,2-5H3
InChIKeyDPXGGOMNQAIGJN-UHFFFAOYSA-N
XLogP1.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate (CID 66681803) is methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate is C=C(C)C1(OC)C=C(OC)C=CC1C(=O)OC.
What is the InChIKey of methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is DPXGGOMNQAIGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9(2)13(17-5)8-10(15-3)6-7-11(13)12(14)16-4/h6-8,11H,1H2,2-5H3.
What are the key properties of methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate?
methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 66681803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).