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5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid

C18H24O6 — CID 159660797

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)C1=CC=CC(O)(C(=O)O)C1.O=C(O)C1(O)C=CC=CC1
InChIInChI=1S/C11H16O3.C7H8O3/c1-10(2,3)8-5-4-6-11(14,7-8)9(12)13;8-6(9)7(10)4-2-1-3-5-7/h4-6,14H,7H2,1-3H3,(H,12,13);1-4,10H,5H2,(H,8,9)
InChIKeyMSTUWVPKRVAAJK-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.05
Rot. Bonds2

About 5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid

5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 159660797) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID159660797
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)C1=CC=CC(O)(C(=O)O)C1.O=C(O)C1(O)C=CC=CC1
InChIInChI=1S/C11H16O3.C7H8O3/c1-10(2,3)8-5-4-6-11(14,7-8)9(12)13;8-6(9)7(10)4-2-1-3-5-7/h4-6,14H,7H2,1-3H3,(H,12,13);1-4,10H,5H2,(H,8,9)
InChIKeyMSTUWVPKRVAAJK-UHFFFAOYSA-N
XLogP2.05
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 159660797) is 5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid is CC(C)(C)C1=CC=CC(O)(C(=O)O)C1.O=C(O)C1(O)C=CC=CC1.
What is the InChIKey of 5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is MSTUWVPKRVAAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.C7H8O3/c1-10(2,3)8-5-4-6-11(14,7-8)9(12)13;8-6(9)7(10)4-2-1-3-5-7/h4-6,14H,7H2,1-3H3,(H,12,13);1-4,10H,5H2,(H,8,9).
What are the key properties of 5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 336.38 g/mol, XLogP of 2.05, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 159660797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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