4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid

C12H18O4 — CID 151992723

IUPAC4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1(OC(C)(C)C)C=CC(C(=O)O)=CC1
InChIInChI=1S/C12H18O4/c1-11(2,3)16-12(15-4)7-5-9(6-8-12)10(13)14/h5-7H,8H2,1-4H3,(H,13,14)
InChIKeyUFADKVRYYMKXHO-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.12
Rot. Bonds3

About 4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid

4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 151992723) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID151992723
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1(OC(C)(C)C)C=CC(C(=O)O)=CC1
InChIInChI=1S/C12H18O4/c1-11(2,3)16-12(15-4)7-5-9(6-8-12)10(13)14/h5-7H,8H2,1-4H3,(H,13,14)
InChIKeyUFADKVRYYMKXHO-UHFFFAOYSA-N
XLogP2.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid (CID 151992723) is 4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid is COC1(OC(C)(C)C)C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is UFADKVRYYMKXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(2,3)16-12(15-4)7-5-9(6-8-12)10(13)14/h5-7H,8H2,1-4H3,(H,13,14).
What are the key properties of 4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid?
4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 151992723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).