4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid

C11H16O4 — CID 151423795

IUPAC4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCCOC1(OCC)C=CC(C(=O)O)=CC1
InChIInChI=1S/C11H16O4/c1-3-14-11(15-4-2)7-5-9(6-8-11)10(12)13/h5-7H,3-4,8H2,1-2H3,(H,12,13)
InChIKeyPBCDWISRWSUPOX-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.73
Rot. Bonds5

About 4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid

4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 151423795) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID151423795
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCCOC1(OCC)C=CC(C(=O)O)=CC1
InChIInChI=1S/C11H16O4/c1-3-14-11(15-4-2)7-5-9(6-8-11)10(12)13/h5-7H,3-4,8H2,1-2H3,(H,12,13)
InChIKeyPBCDWISRWSUPOX-UHFFFAOYSA-N
XLogP1.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.73
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 4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid (CID 151423795) is 4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid is CCOC1(OCC)C=CC(C(=O)O)=CC1.
What is the InChIKey of 4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is PBCDWISRWSUPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-14-11(15-4-2)7-5-9(6-8-11)10(12)13/h5-7H,3-4,8H2,1-2H3,(H,12,13).
What are the key properties of 4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid?
4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 151423795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).