6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

C11H16O2 — CID 70082463

IUPAC6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(C)C=C(C)C=CC1C(=O)O
InChIInChI=1S/C11H16O2/c1-4-11(3)7-8(2)5-6-9(11)10(12)13/h5-7,9H,4H2,1-3H3,(H,12,13)
InChIKeyHLAFKVGKQJYGBZ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.62
Rot. Bonds2

About 6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70082463) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70082463
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(C)C=C(C)C=CC1C(=O)O
InChIInChI=1S/C11H16O2/c1-4-11(3)7-8(2)5-6-9(11)10(12)13/h5-7,9H,4H2,1-3H3,(H,12,13)
InChIKeyHLAFKVGKQJYGBZ-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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 6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (CID 70082463) is 6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is CCC1(C)C=C(C)C=CC1C(=O)O.
What is the InChIKey of 6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is HLAFKVGKQJYGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-11(3)7-8(2)5-6-9(11)10(12)13/h5-7,9H,4H2,1-3H3,(H,12,13).
What are the key properties of 6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 180.25 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70082463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).