5-hydroxy-4-methylidenehexan-3-one

C7H12O2 — CID 13205316

IUPAC5-hydroxy-4-methylidenehexan-3-one
SMILESC=C(C(=O)CC)C(C)O
InChIInChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h6,8H,2,4H2,1,3H3
InChIKeyGHEXSNDGNYQALO-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.90
Rot. Bonds3

About 5-hydroxy-4-methylidenehexan-3-one

5-hydroxy-4-methylidenehexan-3-one (PubChem CID 13205316) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 5-hydroxy-4-methylidenehexan-3-one.

Molecular Properties

Compound Name5-hydroxy-4-methylidenehexan-3-one
PubChem CID13205316
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name5-hydroxy-4-methylidenehexan-3-one
SMILESC=C(C(=O)CC)C(C)O
InChIInChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h6,8H,2,4H2,1,3H3
InChIKeyGHEXSNDGNYQALO-UHFFFAOYSA-N
XLogP0.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-hydroxy-4-methylidenehexan-3-one?
The IUPAC name of 5-hydroxy-4-methylidenehexan-3-one (CID 13205316) is 5-hydroxy-4-methylidenehexan-3-one.
What is the SMILES notation for 5-hydroxy-4-methylidenehexan-3-one?
The canonical SMILES for 5-hydroxy-4-methylidenehexan-3-one is C=C(C(=O)CC)C(C)O.
What is the InChIKey of 5-hydroxy-4-methylidenehexan-3-one?
The InChIKey is GHEXSNDGNYQALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h6,8H,2,4H2,1,3H3.
What are the key properties of 5-hydroxy-4-methylidenehexan-3-one?
5-hydroxy-4-methylidenehexan-3-one has a molecular weight of 128.17 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methylidenehexan-3-one is sourced from PubChem (CID 13205316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).