6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid

C10H14O4 — CID 154222938

IUPAC6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC1(OC)C=CC=CC1C(=O)O
InChIInChI=1S/C10H14O4/c1-3-14-10(13-2)7-5-4-6-8(10)9(11)12/h4-8H,3H2,1-2H3,(H,11,12)
InChIKeyUQBSKHMWVVETKC-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.19
Rot. Bonds4

About 6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid

6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 154222938) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID154222938
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC1(OC)C=CC=CC1C(=O)O
InChIInChI=1S/C10H14O4/c1-3-14-10(13-2)7-5-4-6-8(10)9(11)12/h4-8H,3H2,1-2H3,(H,11,12)
InChIKeyUQBSKHMWVVETKC-UHFFFAOYSA-N
XLogP1.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid (CID 154222938) is 6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid is CCOC1(OC)C=CC=CC1C(=O)O.
What is the InChIKey of 6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is UQBSKHMWVVETKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-14-10(13-2)7-5-4-6-8(10)9(11)12/h4-8H,3H2,1-2H3,(H,11,12).
What are the key properties of 6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 154222938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).