4,5,6-trihydroxy-2-methylhex-1-en-3-one

C7H12O4 — CID 18934129

IUPAC4,5,6-trihydroxy-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)C(O)C(O)CO
InChIInChI=1S/C7H12O4/c1-4(2)6(10)7(11)5(9)3-8/h5,7-9,11H,1,3H2,2H3
InChIKeyQCBIUEPFNVLUKN-UHFFFAOYSA-N
MW160.17 g/mol
LogP-1.15
Rot. Bonds4

About 4,5,6-trihydroxy-2-methylhex-1-en-3-one

4,5,6-trihydroxy-2-methylhex-1-en-3-one (PubChem CID 18934129) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4,5,6-trihydroxy-2-methylhex-1-en-3-one.

Molecular Properties

Compound Name4,5,6-trihydroxy-2-methylhex-1-en-3-one
PubChem CID18934129
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name4,5,6-trihydroxy-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)C(O)C(O)CO
InChIInChI=1S/C7H12O4/c1-4(2)6(10)7(11)5(9)3-8/h5,7-9,11H,1,3H2,2H3
InChIKeyQCBIUEPFNVLUKN-UHFFFAOYSA-N
XLogP-1.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4,5,6-trihydroxy-2-methylhex-1-en-3-one?
The IUPAC name of 4,5,6-trihydroxy-2-methylhex-1-en-3-one (CID 18934129) is 4,5,6-trihydroxy-2-methylhex-1-en-3-one.
What is the SMILES notation for 4,5,6-trihydroxy-2-methylhex-1-en-3-one?
The canonical SMILES for 4,5,6-trihydroxy-2-methylhex-1-en-3-one is C=C(C)C(=O)C(O)C(O)CO.
What is the InChIKey of 4,5,6-trihydroxy-2-methylhex-1-en-3-one?
The InChIKey is QCBIUEPFNVLUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-4(2)6(10)7(11)5(9)3-8/h5,7-9,11H,1,3H2,2H3.
What are the key properties of 4,5,6-trihydroxy-2-methylhex-1-en-3-one?
4,5,6-trihydroxy-2-methylhex-1-en-3-one has a molecular weight of 160.17 g/mol, XLogP of -1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trihydroxy-2-methylhex-1-en-3-one is sourced from PubChem (CID 18934129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).