5-hydroxy-2-methylhex-1-ene-3,4-dione

C7H10O3 — CID 173402497

IUPAC5-hydroxy-2-methylhex-1-ene-3,4-dione
SMILESC=C(C)C(=O)C(=O)C(C)O
InChIInChI=1S/C7H10O3/c1-4(2)6(9)7(10)5(3)8/h5,8H,1H2,2-3H3
InChIKeyIFBYSWSYVFAGJL-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.08
Rot. Bonds3

About 5-hydroxy-2-methylhex-1-ene-3,4-dione

5-hydroxy-2-methylhex-1-ene-3,4-dione (PubChem CID 173402497) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 5-hydroxy-2-methylhex-1-ene-3,4-dione.

Molecular Properties

Compound Name5-hydroxy-2-methylhex-1-ene-3,4-dione
PubChem CID173402497
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name5-hydroxy-2-methylhex-1-ene-3,4-dione
SMILESC=C(C)C(=O)C(=O)C(C)O
InChIInChI=1S/C7H10O3/c1-4(2)6(9)7(10)5(3)8/h5,8H,1H2,2-3H3
InChIKeyIFBYSWSYVFAGJL-UHFFFAOYSA-N
XLogP0.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methylhex-1-ene-3,4-dione?
The IUPAC name of 5-hydroxy-2-methylhex-1-ene-3,4-dione (CID 173402497) is 5-hydroxy-2-methylhex-1-ene-3,4-dione.
What is the SMILES notation for 5-hydroxy-2-methylhex-1-ene-3,4-dione?
The canonical SMILES for 5-hydroxy-2-methylhex-1-ene-3,4-dione is C=C(C)C(=O)C(=O)C(C)O.
What is the InChIKey of 5-hydroxy-2-methylhex-1-ene-3,4-dione?
The InChIKey is IFBYSWSYVFAGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-4(2)6(9)7(10)5(3)8/h5,8H,1H2,2-3H3.
What are the key properties of 5-hydroxy-2-methylhex-1-ene-3,4-dione?
5-hydroxy-2-methylhex-1-ene-3,4-dione has a molecular weight of 142.15 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methylhex-1-ene-3,4-dione is sourced from PubChem (CID 173402497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).