2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid

C13H16O4 — CID 89079309

IUPAC2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid
SMILESC=CCOC1=CCCC(C(=O)O)=C1OCC=C
InChIInChI=1S/C13H16O4/c1-3-8-16-11-7-5-6-10(13(14)15)12(11)17-9-4-2/h3-4,7H,1-2,5-6,8-9H2,(H,14,15)
InChIKeyJHQVYFYIQXXVRT-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.41
Rot. Bonds7

About 2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid

2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 89079309) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID89079309
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid
SMILESC=CCOC1=CCCC(C(=O)O)=C1OCC=C
InChIInChI=1S/C13H16O4/c1-3-8-16-11-7-5-6-10(13(14)15)12(11)17-9-4-2/h3-4,7H,1-2,5-6,8-9H2,(H,14,15)
InChIKeyJHQVYFYIQXXVRT-UHFFFAOYSA-N
XLogP2.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid (CID 89079309) is 2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid is C=CCOC1=CCCC(C(=O)O)=C1OCC=C.
What is the InChIKey of 2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is JHQVYFYIQXXVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-8-16-11-7-5-6-10(13(14)15)12(11)17-9-4-2/h3-4,7H,1-2,5-6,8-9H2,(H,14,15).
What are the key properties of 2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid?
2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(prop-2-enoxy)cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 89079309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).