4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid

C12H18O3 — CID 67861040

IUPAC4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCC(C)C1(C(=O)O)C=CC(O)=CC1
InChIInChI=1S/C12H18O3/c1-3-4-9(2)12(11(14)15)7-5-10(13)6-8-12/h5-7,9,13H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyDDJGPKRUZHOSHY-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.90
Rot. Bonds4

About 4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid

4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67861040) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67861040
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCC(C)C1(C(=O)O)C=CC(O)=CC1
InChIInChI=1S/C12H18O3/c1-3-4-9(2)12(11(14)15)7-5-10(13)6-8-12/h5-7,9,13H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyDDJGPKRUZHOSHY-UHFFFAOYSA-N
XLogP2.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid (CID 67861040) is 4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid is CCCC(C)C1(C(=O)O)C=CC(O)=CC1.
What is the InChIKey of 4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is DDJGPKRUZHOSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-4-9(2)12(11(14)15)7-5-10(13)6-8-12/h5-7,9,13H,3-4,8H2,1-2H3,(H,14,15).
What are the key properties of 4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid?
4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 210.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-pentan-2-ylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67861040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).