5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid

C18H20O4 — CID 174840603

IUPAC5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(C(=O)O)(c2ccccc2C(C)C)CC(C(=O)O)=C1
InChIInChI=1S/C18H20O4/c1-11(2)14-6-4-5-7-15(14)18(17(21)22)9-12(3)8-13(10-18)16(19)20/h4-9,11H,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyCWIFBEBFFGRWJU-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.49
Rot. Bonds4

About 5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid

5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174840603) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174840603
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(C(=O)O)(c2ccccc2C(C)C)CC(C(=O)O)=C1
InChIInChI=1S/C18H20O4/c1-11(2)14-6-4-5-7-15(14)18(17(21)22)9-12(3)8-13(10-18)16(19)20/h4-9,11H,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyCWIFBEBFFGRWJU-UHFFFAOYSA-N
XLogP3.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117368448
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3-(2-propan-2-ylphenyl)azetidine-3-carboxylic acid;hydrochloride
CID 146265887
1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
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1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
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1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174889468
1-[2-(hydroxymethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150355282
2-(2-propan-2-ylphenyl)acetic acid;hydrochloride
CID 70396456
2-[1-(1-fluoroethyl)cyclopentyl]benzoic acid
CID 84727333
2-(2-propan-2-ylphenyl)propanoic acid
CID 66999361
2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol
CID 161375553
1-(2-methoxy-3-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117442750

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174840603) is 5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=CC(C(=O)O)(c2ccccc2C(C)C)CC(C(=O)O)=C1.
What is the InChIKey of 5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is CWIFBEBFFGRWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-11(2)14-6-4-5-7-15(14)18(17(21)22)9-12(3)8-13(10-18)16(19)20/h4-9,11H,10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 300.35 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174840603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).