2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid

C12H18O3 — CID 71023169

IUPAC2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid
SMILESCC(C)CC1=CCC(OCC(=O)O)C=C1
InChIInChI=1S/C12H18O3/c1-9(2)7-10-3-5-11(6-4-10)15-8-12(13)14/h3-5,9,11H,6-8H2,1-2H3,(H,13,14)
InChIKeyXGIDZKOPQRJECK-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.39
Rot. Bonds5

About 2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid

2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid (PubChem CID 71023169) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid
PubChem CID71023169
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid
SMILESCC(C)CC1=CCC(OCC(=O)O)C=C1
InChIInChI=1S/C12H18O3/c1-9(2)7-10-3-5-11(6-4-10)15-8-12(13)14/h3-5,9,11H,6-8H2,1-2H3,(H,13,14)
InChIKeyXGIDZKOPQRJECK-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid (CID 71023169) is 2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid is CC(C)CC1=CCC(OCC(=O)O)C=C1.
What is the InChIKey of 2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid?
The InChIKey is XGIDZKOPQRJECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)7-10-3-5-11(6-4-10)15-8-12(13)14/h3-5,9,11H,6-8H2,1-2H3,(H,13,14).
What are the key properties of 2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid?
2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid has a molecular weight of 210.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]oxyacetic acid is sourced from PubChem (CID 71023169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).