3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C12H18O3 — CID 23619653

IUPAC3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC(C)C1=CC(C(=O)O)C(C)(O)C=C1
InChIInChI=1S/C12H18O3/c1-4-8(2)9-5-6-12(3,15)10(7-9)11(13)14/h5-8,10,15H,4H2,1-3H3,(H,13,14)
InChIKeyAPNVKQKBRYTPAL-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.98
Rot. Bonds3

About 3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid

3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 23619653) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID23619653
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC(C)C1=CC(C(=O)O)C(C)(O)C=C1
InChIInChI=1S/C12H18O3/c1-4-8(2)9-5-6-12(3,15)10(7-9)11(13)14/h5-8,10,15H,4H2,1-3H3,(H,13,14)
InChIKeyAPNVKQKBRYTPAL-UHFFFAOYSA-N
XLogP1.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 23619653) is 3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CCC(C)C1=CC(C(=O)O)C(C)(O)C=C1.
What is the InChIKey of 3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is APNVKQKBRYTPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-8(2)9-5-6-12(3,15)10(7-9)11(13)14/h5-8,10,15H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 23619653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).