3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one

C11H14O4 — CID 550863

IUPAC3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one
SMILESCCC(=O)C1=C(O)C(C)(C)C(=O)C=C1O
InChIInChI=1S/C11H14O4/c1-4-6(12)9-7(13)5-8(14)11(2,3)10(9)15/h5,13,15H,4H2,1-3H3
InChIKeyQCFOJTSSLGJNJN-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.83
Rot. Bonds2

About 3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one

3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one (PubChem CID 550863) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one
PubChem CID550863
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one
SMILESCCC(=O)C1=C(O)C(C)(C)C(=O)C=C1O
InChIInChI=1S/C11H14O4/c1-4-6(12)9-7(13)5-8(14)11(2,3)10(9)15/h5,13,15H,4H2,1-3H3
InChIKeyQCFOJTSSLGJNJN-UHFFFAOYSA-N
XLogP1.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one (CID 550863) is 3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one is CCC(=O)C1=C(O)C(C)(C)C(=O)C=C1O.
What is the InChIKey of 3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one?
The InChIKey is QCFOJTSSLGJNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-6(12)9-7(13)5-8(14)11(2,3)10(9)15/h5,13,15H,4H2,1-3H3.
What are the key properties of 3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one?
3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one has a molecular weight of 210.23 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-6,6-dimethyl-4-propanoylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 550863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).