5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C16H20O5 — CID 174616635

IUPAC5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC(=O)C1=C(C)C(CC2CCC2)(C(=O)O)CC(C(=O)O)=C1
InChIInChI=1S/C16H20O5/c1-9-13(10(2)17)6-12(14(18)19)8-16(9,15(20)21)7-11-4-3-5-11/h6,11H,3-5,7-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVDEDWCXHXCVIHL-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.57
Rot. Bonds5

About 5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174616635) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174616635
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC(=O)C1=C(C)C(CC2CCC2)(C(=O)O)CC(C(=O)O)=C1
InChIInChI=1S/C16H20O5/c1-9-13(10(2)17)6-12(14(18)19)8-16(9,15(20)21)7-11-4-3-5-11/h6,11H,3-5,7-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVDEDWCXHXCVIHL-UHFFFAOYSA-N
XLogP2.57
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174616635) is 5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC(=O)C1=C(C)C(CC2CCC2)(C(=O)O)CC(C(=O)O)=C1.
What is the InChIKey of 5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is VDEDWCXHXCVIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-9-13(10(2)17)6-12(14(18)19)8-16(9,15(20)21)7-11-4-3-5-11/h6,11H,3-5,7-8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174616635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).