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

C15H16O3 — CID 175187792

IUPAC1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(C(=O)O)C=CC(C)=C(c2ccccc2)C1
InChIInChI=1S/C15H16O3/c1-11-8-9-15(18-2,14(16)17)10-13(11)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,16,17)
InChIKeyHYBGOAUBLGBLGU-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.89
Rot. Bonds3

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

1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175187792) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175187792
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(C(=O)O)C=CC(C)=C(c2ccccc2)C1
InChIInChI=1S/C15H16O3/c1-11-8-9-15(18-2,14(16)17)10-13(11)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,16,17)
InChIKeyHYBGOAUBLGBLGU-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 175187792) is 1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid is COC1(C(=O)O)C=CC(C)=C(c2ccccc2)C1.
What is the InChIKey of 1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is HYBGOAUBLGBLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-11-8-9-15(18-2,14(16)17)10-13(11)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,16,17).
What are the key properties of 1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175187792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).