methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate

C13H20O5 — CID 123581536

IUPACmethyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOCCOC1=CCC(C(=O)OC)C=C1OC
InChIInChI=1S/C13H20O5/c1-4-17-7-8-18-11-6-5-10(13(14)16-3)9-12(11)15-2/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyRCLPQBKAEPJYDF-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.65
Rot. Bonds7

About methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate

methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 123581536) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate
PubChem CID123581536
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOCCOC1=CCC(C(=O)OC)C=C1OC
InChIInChI=1S/C13H20O5/c1-4-17-7-8-18-11-6-5-10(13(14)16-3)9-12(11)15-2/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyRCLPQBKAEPJYDF-UHFFFAOYSA-N
XLogP1.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate (CID 123581536) is methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate is CCOCCOC1=CCC(C(=O)OC)C=C1OC.
What is the InChIKey of methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is RCLPQBKAEPJYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-17-7-8-18-11-6-5-10(13(14)16-3)9-12(11)15-2/h6,9-10H,4-5,7-8H2,1-3H3.
What are the key properties of methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate?
methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 123581536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).