2-hydroxy-2-methyloct-7-en-3-one

C9H16O2 — CID 103446193

IUPAC2-hydroxy-2-methyloct-7-en-3-one
SMILESC=CCCCC(=O)C(C)(C)O
InChIInChI=1S/C9H16O2/c1-4-5-6-7-8(10)9(2,3)11/h4,11H,1,5-7H2,2-3H3
InChIKeyRPCMUJMCXFTBLG-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.68
Rot. Bonds5

About 2-hydroxy-2-methyloct-7-en-3-one

2-hydroxy-2-methyloct-7-en-3-one (PubChem CID 103446193) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-hydroxy-2-methyloct-7-en-3-one.

Molecular Properties

Compound Name2-hydroxy-2-methyloct-7-en-3-one
PubChem CID103446193
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-hydroxy-2-methyloct-7-en-3-one
SMILESC=CCCCC(=O)C(C)(C)O
InChIInChI=1S/C9H16O2/c1-4-5-6-7-8(10)9(2,3)11/h4,11H,1,5-7H2,2-3H3
InChIKeyRPCMUJMCXFTBLG-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyloct-7-en-3-one?
The IUPAC name of 2-hydroxy-2-methyloct-7-en-3-one (CID 103446193) is 2-hydroxy-2-methyloct-7-en-3-one.
What is the SMILES notation for 2-hydroxy-2-methyloct-7-en-3-one?
The canonical SMILES for 2-hydroxy-2-methyloct-7-en-3-one is C=CCCCC(=O)C(C)(C)O.
What is the InChIKey of 2-hydroxy-2-methyloct-7-en-3-one?
The InChIKey is RPCMUJMCXFTBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-6-7-8(10)9(2,3)11/h4,11H,1,5-7H2,2-3H3.
What are the key properties of 2-hydroxy-2-methyloct-7-en-3-one?
2-hydroxy-2-methyloct-7-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyloct-7-en-3-one is sourced from PubChem (CID 103446193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).