3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid

C15H16O3 — CID 170991680

IUPAC3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=CC(C)(C(=O)O)CC(c2ccccc2)=C1
InChIInChI=1S/C15H16O3/c1-15(14(16)17)9-12(8-13(10-15)18-2)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,16,17)
InChIKeyQCCDQNLIKMDITE-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.09
Rot. Bonds3

About 3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid

3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 170991680) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID170991680
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=CC(C)(C(=O)O)CC(c2ccccc2)=C1
InChIInChI=1S/C15H16O3/c1-15(14(16)17)9-12(8-13(10-15)18-2)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,16,17)
InChIKeyQCCDQNLIKMDITE-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 170991680) is 3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid is COC1=CC(C)(C(=O)O)CC(c2ccccc2)=C1.
What is the InChIKey of 3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QCCDQNLIKMDITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-15(14(16)17)9-12(8-13(10-15)18-2)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,16,17).
What are the key properties of 3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 170991680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).