6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid

C15H20O5 — CID 66965503

IUPAC6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CC(=O)OC(CCC)OC1(C)C=CC=CC1C(=O)O
InChIInChI=1S/C15H20O5/c1-4-8-13(19-12(16)5-2)20-15(3)10-7-6-9-11(15)14(17)18/h5-7,9-11,13H,2,4,8H2,1,3H3,(H,17,18)
InChIKeyIIFKIIMKRRPPSL-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.44
Rot. Bonds7

About 6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid

6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66965503) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66965503
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CC(=O)OC(CCC)OC1(C)C=CC=CC1C(=O)O
InChIInChI=1S/C15H20O5/c1-4-8-13(19-12(16)5-2)20-15(3)10-7-6-9-11(15)14(17)18/h5-7,9-11,13H,2,4,8H2,1,3H3,(H,17,18)
InChIKeyIIFKIIMKRRPPSL-UHFFFAOYSA-N
XLogP2.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 66965503) is 6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid is C=CC(=O)OC(CCC)OC1(C)C=CC=CC1C(=O)O.
What is the InChIKey of 6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is IIFKIIMKRRPPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-8-13(19-12(16)5-2)20-15(3)10-7-6-9-11(15)14(17)18/h5-7,9-11,13H,2,4,8H2,1,3H3,(H,17,18).
What are the key properties of 6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid?
6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(1-prop-2-enoyloxybutoxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66965503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).