methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate

C10H14O4 — CID 12835111

IUPACmethyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1CC=C(OC)C=C1OC
InChIInChI=1S/C10H14O4/c1-12-7-4-5-8(10(11)14-3)9(6-7)13-2/h4,6,8H,5H2,1-3H3
InChIKeyNCCCIAIYPUQJJI-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.24
Rot. Bonds3

About methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate

methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 12835111) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate
PubChem CID12835111
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1CC=C(OC)C=C1OC
InChIInChI=1S/C10H14O4/c1-12-7-4-5-8(10(11)14-3)9(6-7)13-2/h4,6,8H,5H2,1-3H3
InChIKeyNCCCIAIYPUQJJI-UHFFFAOYSA-N
XLogP1.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate (CID 12835111) is methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate is COC(=O)C1CC=C(OC)C=C1OC.
What is the InChIKey of methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is NCCCIAIYPUQJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-12-7-4-5-8(10(11)14-3)9(6-7)13-2/h4,6,8H,5H2,1-3H3.
What are the key properties of methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate?
methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 12835111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).