3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid

C16H24O3 — CID 89113505

IUPAC3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid
SMILESCC(CC=O)CC1=CC(CC(C)CC(=O)O)CC=C1
InChIInChI=1S/C16H24O3/c1-12(6-7-17)8-14-4-3-5-15(11-14)9-13(2)10-16(18)19/h3-4,7,11-13,15H,5-6,8-10H2,1-2H3,(H,18,19)
InChIKeyBCSMLXWGFLOHIC-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.61
Rot. Bonds8

About 3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid

3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid (PubChem CID 89113505) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid
PubChem CID89113505
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid
SMILESCC(CC=O)CC1=CC(CC(C)CC(=O)O)CC=C1
InChIInChI=1S/C16H24O3/c1-12(6-7-17)8-14-4-3-5-15(11-14)9-13(2)10-16(18)19/h3-4,7,11-13,15H,5-6,8-10H2,1-2H3,(H,18,19)
InChIKeyBCSMLXWGFLOHIC-UHFFFAOYSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid (CID 89113505) is 3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid is CC(CC=O)CC1=CC(CC(C)CC(=O)O)CC=C1.
What is the InChIKey of 3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid?
The InChIKey is BCSMLXWGFLOHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-12(6-7-17)8-14-4-3-5-15(11-14)9-13(2)10-16(18)19/h3-4,7,11-13,15H,5-6,8-10H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid?
3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid has a molecular weight of 264.36 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(2-methyl-4-oxobutyl)cyclohexa-2,4-dien-1-yl]butanoic acid is sourced from PubChem (CID 89113505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).