2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid

C11H16O3 — CID 18354335

IUPAC2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid
SMILESCC1=CC=CC(O)(CC(=O)O)C1(C)C
InChIInChI=1S/C11H16O3/c1-8-5-4-6-11(14,7-9(12)13)10(8,2)3/h4-6,14H,7H2,1-3H3,(H,12,13)
InChIKeyTUXJZJACXFJNHY-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.73
Rot. Bonds2

About 2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid

2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid (PubChem CID 18354335) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid
PubChem CID18354335
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid
SMILESCC1=CC=CC(O)(CC(=O)O)C1(C)C
InChIInChI=1S/C11H16O3/c1-8-5-4-6-11(14,7-9(12)13)10(8,2)3/h4-6,14H,7H2,1-3H3,(H,12,13)
InChIKeyTUXJZJACXFJNHY-UHFFFAOYSA-N
XLogP1.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid?
The IUPAC name of 2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid (CID 18354335) is 2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid?
The canonical SMILES for 2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid is CC1=CC=CC(O)(CC(=O)O)C1(C)C.
What is the InChIKey of 2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid?
The InChIKey is TUXJZJACXFJNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8-5-4-6-11(14,7-9(12)13)10(8,2)3/h4-6,14H,7H2,1-3H3,(H,12,13).
What are the key properties of 2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid?
2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid has a molecular weight of 196.25 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-5,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetic acid is sourced from PubChem (CID 18354335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).