8-hydroxy-8-methyldodecan-6-one

C13H26O2 — CID 91090728

IUPAC8-hydroxy-8-methyldodecan-6-one
SMILESCCCCCC(=O)CC(C)(O)CCCC
InChIInChI=1S/C13H26O2/c1-4-6-8-9-12(14)11-13(3,15)10-7-5-2/h15H,4-11H2,1-3H3
InChIKeyNTCUFODNSMQNKK-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.47
Rot. Bonds9

About 8-hydroxy-8-methyldodecan-6-one

8-hydroxy-8-methyldodecan-6-one (PubChem CID 91090728) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 8-hydroxy-8-methyldodecan-6-one.

Molecular Properties

Compound Name8-hydroxy-8-methyldodecan-6-one
PubChem CID91090728
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name8-hydroxy-8-methyldodecan-6-one
SMILESCCCCCC(=O)CC(C)(O)CCCC
InChIInChI=1S/C13H26O2/c1-4-6-8-9-12(14)11-13(3,15)10-7-5-2/h15H,4-11H2,1-3H3
InChIKeyNTCUFODNSMQNKK-UHFFFAOYSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-methyldodecan-6-one?
The IUPAC name of 8-hydroxy-8-methyldodecan-6-one (CID 91090728) is 8-hydroxy-8-methyldodecan-6-one.
What is the SMILES notation for 8-hydroxy-8-methyldodecan-6-one?
The canonical SMILES for 8-hydroxy-8-methyldodecan-6-one is CCCCCC(=O)CC(C)(O)CCCC.
What is the InChIKey of 8-hydroxy-8-methyldodecan-6-one?
The InChIKey is NTCUFODNSMQNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-6-8-9-12(14)11-13(3,15)10-7-5-2/h15H,4-11H2,1-3H3.
What are the key properties of 8-hydroxy-8-methyldodecan-6-one?
8-hydroxy-8-methyldodecan-6-one has a molecular weight of 214.35 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-methyldodecan-6-one is sourced from PubChem (CID 91090728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).