ethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid

C12H20O3 — CID 143996901

IUPACethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC.CC(C)C1CC=CC(C(=O)O)=C1O
InChIInChI=1S/C10H14O3.C2H6/c1-6(2)7-4-3-5-8(9(7)11)10(12)13;1-2/h3,5-7,11H,4H2,1-2H3,(H,12,13);1-2H3
InChIKeyMYWIQZRSDOCLLM-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.14
Rot. Bonds2

About ethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid

ethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 143996901) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Nameethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID143996901
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC.CC(C)C1CC=CC(C(=O)O)=C1O
InChIInChI=1S/C10H14O3.C2H6/c1-6(2)7-4-3-5-8(9(7)11)10(12)13;1-2/h3,5-7,11H,4H2,1-2H3,(H,12,13);1-2H3
InChIKeyMYWIQZRSDOCLLM-UHFFFAOYSA-N
XLogP3.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of ethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid (CID 143996901) is ethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for ethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for ethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid is CC.CC(C)C1CC=CC(C(=O)O)=C1O.
What is the InChIKey of ethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is MYWIQZRSDOCLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.C2H6/c1-6(2)7-4-3-5-8(9(7)11)10(12)13;1-2/h3,5-7,11H,4H2,1-2H3,(H,12,13);1-2H3.
What are the key properties of ethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid?
ethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 212.29 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 143996901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).