3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid

C12H16O4 — CID 86224050

IUPAC3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid
SMILESC=CCC1(C(=O)O)C=C(OC)CC(OC)=C1
InChIInChI=1S/C12H16O4/c1-4-5-12(11(13)14)7-9(15-2)6-10(8-12)16-3/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)
InChIKeyJLZQDGRWDMGLCV-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.10
Rot. Bonds5

About 3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid

3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 86224050) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid
PubChem CID86224050
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid
SMILESC=CCC1(C(=O)O)C=C(OC)CC(OC)=C1
InChIInChI=1S/C12H16O4/c1-4-5-12(11(13)14)7-9(15-2)6-10(8-12)16-3/h4,7-8H,1,5-6H2,2-3H3,(H,13,14)
InChIKeyJLZQDGRWDMGLCV-UHFFFAOYSA-N
XLogP2.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.10
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 3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid (CID 86224050) is 3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid is C=CCC1(C(=O)O)C=C(OC)CC(OC)=C1.
What is the InChIKey of 3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is JLZQDGRWDMGLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-5-12(11(13)14)7-9(15-2)6-10(8-12)16-3/h4,7-8H,1,5-6H2,2-3H3,(H,13,14).
What are the key properties of 3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid?
3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-1-prop-2-enylcyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 86224050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).