1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid

C13H18O4 — CID 14087202

IUPAC1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1(C(=O)O)C=CCC=C1
InChIInChI=1S/C13H18O4/c1-12(2,3)17-10(14)9-13(11(15)16)7-5-4-6-8-13/h5-8H,4,9H2,1-3H3,(H,15,16)
InChIKeyCANFWGZCOIVQDC-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.31
Rot. Bonds3

About 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid

1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 14087202) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID14087202
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)CC1(C(=O)O)C=CCC=C1
InChIInChI=1S/C13H18O4/c1-12(2,3)17-10(14)9-13(11(15)16)7-5-4-6-8-13/h5-8H,4,9H2,1-3H3,(H,15,16)
InChIKeyCANFWGZCOIVQDC-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid (CID 14087202) is 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid is CC(C)(C)OC(=O)CC1(C(=O)O)C=CCC=C1.
What is the InChIKey of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is CANFWGZCOIVQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-12(2,3)17-10(14)9-13(11(15)16)7-5-4-6-8-13/h5-8H,4,9H2,1-3H3,(H,15,16).
What are the key properties of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid?
1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 14087202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).