6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C12H18O3 — CID 68912694

IUPAC6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCOC1(C)C=CC=CC1C(=O)O
InChIInChI=1S/C12H18O3/c1-3-4-9-15-12(2)8-6-5-7-10(12)11(13)14/h5-8,10H,3-4,9H2,1-2H3,(H,13,14)
InChIKeyJSDOONCGGOWTFZ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.39
Rot. Bonds5

About 6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid

6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 68912694) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID68912694
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCOC1(C)C=CC=CC1C(=O)O
InChIInChI=1S/C12H18O3/c1-3-4-9-15-12(2)8-6-5-7-10(12)11(13)14/h5-8,10H,3-4,9H2,1-2H3,(H,13,14)
InChIKeyJSDOONCGGOWTFZ-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 68912694) is 6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CCCCOC1(C)C=CC=CC1C(=O)O.
What is the InChIKey of 6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is JSDOONCGGOWTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-4-9-15-12(2)8-6-5-7-10(12)11(13)14/h5-8,10H,3-4,9H2,1-2H3,(H,13,14).
What are the key properties of 6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 68912694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).