8-hydroxy-3-methylideneoctan-2-one

C9H16O2 — CID 91384190

IUPAC8-hydroxy-3-methylideneoctan-2-one
SMILESC=C(CCCCCO)C(C)=O
InChIInChI=1S/C9H16O2/c1-8(9(2)11)6-4-3-5-7-10/h10H,1,3-7H2,2H3
InChIKeyDVQJTZKCCAORGB-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.68
Rot. Bonds6

About 8-hydroxy-3-methylideneoctan-2-one

8-hydroxy-3-methylideneoctan-2-one (PubChem CID 91384190) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 8-hydroxy-3-methylideneoctan-2-one.

Molecular Properties

Compound Name8-hydroxy-3-methylideneoctan-2-one
PubChem CID91384190
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name8-hydroxy-3-methylideneoctan-2-one
SMILESC=C(CCCCCO)C(C)=O
InChIInChI=1S/C9H16O2/c1-8(9(2)11)6-4-3-5-7-10/h10H,1,3-7H2,2H3
InChIKeyDVQJTZKCCAORGB-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-methylideneoctan-2-one?
The IUPAC name of 8-hydroxy-3-methylideneoctan-2-one (CID 91384190) is 8-hydroxy-3-methylideneoctan-2-one.
What is the SMILES notation for 8-hydroxy-3-methylideneoctan-2-one?
The canonical SMILES for 8-hydroxy-3-methylideneoctan-2-one is C=C(CCCCCO)C(C)=O.
What is the InChIKey of 8-hydroxy-3-methylideneoctan-2-one?
The InChIKey is DVQJTZKCCAORGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-8(9(2)11)6-4-3-5-7-10/h10H,1,3-7H2,2H3.
What are the key properties of 8-hydroxy-3-methylideneoctan-2-one?
8-hydroxy-3-methylideneoctan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-methylideneoctan-2-one is sourced from PubChem (CID 91384190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).