3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid

C9H10O3 — CID 118884274

IUPAC3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid
SMILESO=C(O)C1OC1C1=CCCC=C1
InChIInChI=1S/C9H10O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h2,4-5,7-8H,1,3H2,(H,10,11)
InChIKeyOXZAJWGDLWRMQT-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.11
Rot. Bonds2

About 3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid

3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid (PubChem CID 118884274) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid
PubChem CID118884274
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid
SMILESO=C(O)C1OC1C1=CCCC=C1
InChIInChI=1S/C9H10O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h2,4-5,7-8H,1,3H2,(H,10,11)
InChIKeyOXZAJWGDLWRMQT-UHFFFAOYSA-N
XLogP1.11
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid (CID 118884274) is 3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid is O=C(O)C1OC1C1=CCCC=C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid?
The InChIKey is OXZAJWGDLWRMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h2,4-5,7-8H,1,3H2,(H,10,11).
What are the key properties of 3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid?
3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid has a molecular weight of 166.18 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid is sourced from PubChem (CID 118884274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).