3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid

C11H15BrO3 — CID 152613036

IUPAC3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid
SMILESCC1C=C(Br)C=CC1(C)OCCC(=O)O
InChIInChI=1S/C11H15BrO3/c1-8-7-9(12)3-5-11(8,2)15-6-4-10(13)14/h3,5,7-8H,4,6H2,1-2H3,(H,13,14)
InChIKeyYZXUWNHSPHSMHN-UHFFFAOYSA-N
MW275.14 g/mol
LogP2.72
Rot. Bonds4

About 3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid

3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid (PubChem CID 152613036) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is 3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid
PubChem CID152613036
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid
SMILESCC1C=C(Br)C=CC1(C)OCCC(=O)O
InChIInChI=1S/C11H15BrO3/c1-8-7-9(12)3-5-11(8,2)15-6-4-10(13)14/h3,5,7-8H,4,6H2,1-2H3,(H,13,14)
InChIKeyYZXUWNHSPHSMHN-UHFFFAOYSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid?
The IUPAC name of 3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid (CID 152613036) is 3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid.
What is the SMILES notation for 3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid?
The canonical SMILES for 3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid is CC1C=C(Br)C=CC1(C)OCCC(=O)O.
What is the InChIKey of 3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid?
The InChIKey is YZXUWNHSPHSMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3/c1-8-7-9(12)3-5-11(8,2)15-6-4-10(13)14/h3,5,7-8H,4,6H2,1-2H3,(H,13,14).
What are the key properties of 3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid?
3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid has a molecular weight of 275.14 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,6-dimethylcyclohexa-2,4-dien-1-yl)oxypropanoic acid is sourced from PubChem (CID 152613036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).