6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid

C11H12O4 — CID 66964325

IUPAC6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CC(=O)OC1(C)C=CC=CC1C(=O)O
InChIInChI=1S/C11H12O4/c1-3-9(12)15-11(2)7-5-4-6-8(11)10(13)14/h3-8H,1H2,2H3,(H,13,14)
InChIKeyZXEWPQNMGQNGSY-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.30
Rot. Bonds3

About 6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid

6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66964325) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66964325
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CC(=O)OC1(C)C=CC=CC1C(=O)O
InChIInChI=1S/C11H12O4/c1-3-9(12)15-11(2)7-5-4-6-8(11)10(13)14/h3-8H,1H2,2H3,(H,13,14)
InChIKeyZXEWPQNMGQNGSY-UHFFFAOYSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid (CID 66964325) is 6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid is C=CC(=O)OC1(C)C=CC=CC1C(=O)O.
What is the InChIKey of 6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ZXEWPQNMGQNGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-3-9(12)15-11(2)7-5-4-6-8(11)10(13)14/h3-8H,1H2,2H3,(H,13,14).
What are the key properties of 6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid?
6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 208.21 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-prop-2-enoyloxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66964325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).