2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one

C10H12O4 — CID 130126288

IUPAC2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(CO)cc(CO)c(=O)c1O
InChIInChI=1S/C10H12O4/c1-6-2-7(4-11)3-8(5-12)10(14)9(6)13/h2-3,11-12H,4-5H2,1H3,(H,13,14)
InChIKeyGTOTZQMTMMFOJL-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.05
Rot. Bonds2

About 2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one

2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 130126288) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one
PubChem CID130126288
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(CO)cc(CO)c(=O)c1O
InChIInChI=1S/C10H12O4/c1-6-2-7(4-11)3-8(5-12)10(14)9(6)13/h2-3,11-12H,4-5H2,1H3,(H,13,14)
InChIKeyGTOTZQMTMMFOJL-UHFFFAOYSA-N
XLogP0.05
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one (CID 130126288) is 2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one is Cc1cc(CO)cc(CO)c(=O)c1O.
What is the InChIKey of 2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is GTOTZQMTMMFOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-6-2-7(4-11)3-8(5-12)10(14)9(6)13/h2-3,11-12H,4-5H2,1H3,(H,13,14).
What are the key properties of 2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 196.20 g/mol, XLogP of 0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5,7-bis(hydroxymethyl)-3-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 130126288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).