8-hydroxy-6-methyloct-1-en-3-one

C9H16O2 — CID 135079544

IUPAC8-hydroxy-6-methyloct-1-en-3-one
SMILESC=CC(=O)CCC(C)CCO
InChIInChI=1S/C9H16O2/c1-3-9(11)5-4-8(2)6-7-10/h3,8,10H,1,4-7H2,2H3
InChIKeyMQSCWEZWQJZPKG-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.54
Rot. Bonds6

About 8-hydroxy-6-methyloct-1-en-3-one

8-hydroxy-6-methyloct-1-en-3-one (PubChem CID 135079544) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 8-hydroxy-6-methyloct-1-en-3-one.

Molecular Properties

Compound Name8-hydroxy-6-methyloct-1-en-3-one
PubChem CID135079544
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name8-hydroxy-6-methyloct-1-en-3-one
SMILESC=CC(=O)CCC(C)CCO
InChIInChI=1S/C9H16O2/c1-3-9(11)5-4-8(2)6-7-10/h3,8,10H,1,4-7H2,2H3
InChIKeyMQSCWEZWQJZPKG-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
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 8-hydroxy-6-methyloct-1-en-3-one?
The IUPAC name of 8-hydroxy-6-methyloct-1-en-3-one (CID 135079544) is 8-hydroxy-6-methyloct-1-en-3-one.
What is the SMILES notation for 8-hydroxy-6-methyloct-1-en-3-one?
The canonical SMILES for 8-hydroxy-6-methyloct-1-en-3-one is C=CC(=O)CCC(C)CCO.
What is the InChIKey of 8-hydroxy-6-methyloct-1-en-3-one?
The InChIKey is MQSCWEZWQJZPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-9(11)5-4-8(2)6-7-10/h3,8,10H,1,4-7H2,2H3.
What are the key properties of 8-hydroxy-6-methyloct-1-en-3-one?
8-hydroxy-6-methyloct-1-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-6-methyloct-1-en-3-one is sourced from PubChem (CID 135079544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).