2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid

C17H18O3 — CID 142928945

IUPAC2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid
SMILESCC1=C(CC(=O)O)C=CC(CC(=O)c2ccccc2)C1
InChIInChI=1S/C17H18O3/c1-12-9-13(7-8-15(12)11-17(19)20)10-16(18)14-5-3-2-4-6-14/h2-8,13H,9-11H2,1H3,(H,19,20)
InChIKeyAZJPLIBHJHGUBQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.63
Rot. Bonds5

About 2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid

2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid (PubChem CID 142928945) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid
PubChem CID142928945
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid
SMILESCC1=C(CC(=O)O)C=CC(CC(=O)c2ccccc2)C1
InChIInChI=1S/C17H18O3/c1-12-9-13(7-8-15(12)11-17(19)20)10-16(18)14-5-3-2-4-6-14/h2-8,13H,9-11H2,1H3,(H,19,20)
InChIKeyAZJPLIBHJHGUBQ-UHFFFAOYSA-N
XLogP3.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid?
The IUPAC name of 2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid (CID 142928945) is 2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid is CC1=C(CC(=O)O)C=CC(CC(=O)c2ccccc2)C1.
What is the InChIKey of 2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid?
The InChIKey is AZJPLIBHJHGUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12-9-13(7-8-15(12)11-17(19)20)10-16(18)14-5-3-2-4-6-14/h2-8,13H,9-11H2,1H3,(H,19,20).
What are the key properties of 2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid?
2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid has a molecular weight of 270.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-phenacylcyclohexa-1,5-dien-1-yl)acetic acid is sourced from PubChem (CID 142928945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).