1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one

C11H12O4 — CID 90829458

IUPAC1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one
SMILESC=c1c(O)c(C)c(O)c(O)c1=CC(C)=O
InChIInChI=1S/C11H12O4/c1-5(12)4-8-6(2)9(13)7(3)10(14)11(8)15/h4,13-15H,2H2,1,3H3
InChIKeySXMIBVQGCMDXAE-UHFFFAOYSA-N
MW208.21 g/mol
LogP-0.11
Rot. Bonds1

About 1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one

1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one (PubChem CID 90829458) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one.

Molecular Properties

Compound Name1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one
PubChem CID90829458
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one
SMILESC=c1c(O)c(C)c(O)c(O)c1=CC(C)=O
InChIInChI=1S/C11H12O4/c1-5(12)4-8-6(2)9(13)7(3)10(14)11(8)15/h4,13-15H,2H2,1,3H3
InChIKeySXMIBVQGCMDXAE-UHFFFAOYSA-N
XLogP-0.11
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one?
The IUPAC name of 1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one (CID 90829458) is 1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one.
What is the SMILES notation for 1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one?
The canonical SMILES for 1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one is C=c1c(O)c(C)c(O)c(O)c1=CC(C)=O.
What is the InChIKey of 1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one?
The InChIKey is SXMIBVQGCMDXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-5(12)4-8-6(2)9(13)7(3)10(14)11(8)15/h4,13-15H,2H2,1,3H3.
What are the key properties of 1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one?
1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one has a molecular weight of 208.21 g/mol, XLogP of -0.11, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5-trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one is sourced from PubChem (CID 90829458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).