3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H18O3 — CID 91221155

IUPAC3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCC=CC(C=O)=CC1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H18O3/c1-4-5-6-9(8-14)7-10-11(12(15)16)13(10,2)3/h5-8,10-11H,4H2,1-3H3,(H,15,16)
InChIKeyMCNPMNDUIRUEFX-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.43
Rot. Bonds5

About 3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 91221155) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID91221155
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCC=CC(C=O)=CC1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H18O3/c1-4-5-6-9(8-14)7-10-11(12(15)16)13(10,2)3/h5-8,10-11H,4H2,1-3H3,(H,15,16)
InChIKeyMCNPMNDUIRUEFX-UHFFFAOYSA-N
XLogP2.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 91221155) is 3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CCC=CC(C=O)=CC1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is MCNPMNDUIRUEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-5-6-9(8-14)7-10-11(12(15)16)13(10,2)3/h5-8,10-11H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 222.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formylhexa-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 91221155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).