5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid

C12H16O3 — CID 154396725

IUPAC5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(C)=CCC1(O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C12H16O3/c1-9(2)5-7-12(15)6-3-4-10(8-12)11(13)14/h3-6,15H,7-8H2,1-2H3,(H,13,14)
InChIKeyKEKAOVXUCYSEOU-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.04
Rot. Bonds3

About 5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid

5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 154396725) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID154396725
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(C)=CCC1(O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C12H16O3/c1-9(2)5-7-12(15)6-3-4-10(8-12)11(13)14/h3-6,15H,7-8H2,1-2H3,(H,13,14)
InChIKeyKEKAOVXUCYSEOU-UHFFFAOYSA-N
XLogP2.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 22182299
5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 19605004
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
CID 161038565
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006
carbamodithioic acid;formic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175313602
1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 18429280
1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174769809

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid (CID 154396725) is 5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid is CC(C)=CCC1(O)C=CC=C(C(=O)O)C1.
What is the InChIKey of 5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is KEKAOVXUCYSEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(2)5-7-12(15)6-3-4-10(8-12)11(13)14/h3-6,15H,7-8H2,1-2H3,(H,13,14).
What are the key properties of 5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid?
5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 208.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 154396725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).