4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid

C11H16O2 — CID 12613376

IUPAC4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC(C)(C)C1C=CC(C(=O)O)=CC1
InChIInChI=1S/C11H16O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-6,9H,7H2,1-3H3,(H,12,13)
InChIKeyOSKAIBLBJBUIPD-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.62
Rot. Bonds1

About 4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid

4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 12613376) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID12613376
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC(C)(C)C1C=CC(C(=O)O)=CC1
InChIInChI=1S/C11H16O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-6,9H,7H2,1-3H3,(H,12,13)
InChIKeyOSKAIBLBJBUIPD-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid (CID 12613376) is 4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid is CC(C)(C)C1C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is OSKAIBLBJBUIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-6,9H,7H2,1-3H3,(H,12,13).
What are the key properties of 4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid?
4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 180.25 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 12613376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).