5-hydroxy-4-methylhept-3-en-2-one

C8H14O2 — CID 90770625

IUPAC5-hydroxy-4-methylhept-3-en-2-one
SMILESCCC(O)C(C)=CC(C)=O
InChIInChI=1S/C8H14O2/c1-4-8(10)6(2)5-7(3)9/h5,8,10H,4H2,1-3H3
InChIKeyQJXYZAHUTQMRDV-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.29
Rot. Bonds3

About 5-hydroxy-4-methylhept-3-en-2-one

5-hydroxy-4-methylhept-3-en-2-one (PubChem CID 90770625) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 5-hydroxy-4-methylhept-3-en-2-one.

Molecular Properties

Compound Name5-hydroxy-4-methylhept-3-en-2-one
PubChem CID90770625
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name5-hydroxy-4-methylhept-3-en-2-one
SMILESCCC(O)C(C)=CC(C)=O
InChIInChI=1S/C8H14O2/c1-4-8(10)6(2)5-7(3)9/h5,8,10H,4H2,1-3H3
InChIKeyQJXYZAHUTQMRDV-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.29
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-methylhept-3-en-2-one?
The IUPAC name of 5-hydroxy-4-methylhept-3-en-2-one (CID 90770625) is 5-hydroxy-4-methylhept-3-en-2-one.
What is the SMILES notation for 5-hydroxy-4-methylhept-3-en-2-one?
The canonical SMILES for 5-hydroxy-4-methylhept-3-en-2-one is CCC(O)C(C)=CC(C)=O.
What is the InChIKey of 5-hydroxy-4-methylhept-3-en-2-one?
The InChIKey is QJXYZAHUTQMRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-8(10)6(2)5-7(3)9/h5,8,10H,4H2,1-3H3.
What are the key properties of 5-hydroxy-4-methylhept-3-en-2-one?
5-hydroxy-4-methylhept-3-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methylhept-3-en-2-one is sourced from PubChem (CID 90770625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).