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

C7H10O3 — CID 19892584

IUPAC6-hydroxy-2-methylhex-1-ene-3,4-dione
SMILESC=C(C)C(=O)C(=O)CCO
InChIInChI=1S/C7H10O3/c1-5(2)7(10)6(9)3-4-8/h8H,1,3-4H2,2H3
InChIKeyUUAWEVHEDIPQNK-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.08
Rot. Bonds4

About 6-hydroxy-2-methylhex-1-ene-3,4-dione

6-hydroxy-2-methylhex-1-ene-3,4-dione (PubChem CID 19892584) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 6-hydroxy-2-methylhex-1-ene-3,4-dione.

Molecular Properties

Compound Name6-hydroxy-2-methylhex-1-ene-3,4-dione
PubChem CID19892584
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name6-hydroxy-2-methylhex-1-ene-3,4-dione
SMILESC=C(C)C(=O)C(=O)CCO
InChIInChI=1S/C7H10O3/c1-5(2)7(10)6(9)3-4-8/h8H,1,3-4H2,2H3
InChIKeyUUAWEVHEDIPQNK-UHFFFAOYSA-N
XLogP0.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

5-Hydroxy-2,4-dimethylpent-1-en-3-one
CID 13129932
5-Hydroxy-3-methylidenepentan-2-one
CID 21579868
5-Hydroxy-2-methylpent-1-en-3-one
CID 15027107
2-Hexanone, 4-hydroxy-3-methylene-
CID 10997057
5-Hydroxy-4-methylidenehexan-3-one
CID 13205316
6-Hydroxy-2-methylhex-1-en-3-one
CID 19367445
5,6-Dihydroxy-2-methylhex-1-en-3-one
CID 20222646
5-Hydroxy-2-methylhex-1-en-3-one
CID 20433177
4,6-Dihydroxy-2-methylhex-1-en-3-one
CID 57064335
6-Hydroxy-5-(hydroxymethyl)-2-methylhex-1-en-3-one
CID 58113081
CID 58782940
CID 58782940
1,7-Dihydroxy-3,5-dimethylideneheptan-4-one
CID 87824269

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-methylhex-1-ene-3,4-dione?
The IUPAC name of 6-hydroxy-2-methylhex-1-ene-3,4-dione (CID 19892584) is 6-hydroxy-2-methylhex-1-ene-3,4-dione.
What is the SMILES notation for 6-hydroxy-2-methylhex-1-ene-3,4-dione?
The canonical SMILES for 6-hydroxy-2-methylhex-1-ene-3,4-dione is C=C(C)C(=O)C(=O)CCO.
What is the InChIKey of 6-hydroxy-2-methylhex-1-ene-3,4-dione?
The InChIKey is UUAWEVHEDIPQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-5(2)7(10)6(9)3-4-8/h8H,1,3-4H2,2H3.
What are the key properties of 6-hydroxy-2-methylhex-1-ene-3,4-dione?
6-hydroxy-2-methylhex-1-ene-3,4-dione has a molecular weight of 142.15 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-methylhex-1-ene-3,4-dione is sourced from PubChem (CID 19892584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).