9-hydroxy-9-methylundecanal

C12H24O2 — CID 121396009

IUPAC9-hydroxy-9-methylundecanal
SMILESCCC(C)(O)CCCCCCCC=O
InChIInChI=1S/C12H24O2/c1-3-12(2,14)10-8-6-4-5-7-9-11-13/h11,14H,3-10H2,1-2H3
InChIKeyKURIAXUWQMISAI-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.08
Rot. Bonds9

About 9-hydroxy-9-methylundecanal

9-hydroxy-9-methylundecanal (PubChem CID 121396009) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 9-hydroxy-9-methylundecanal.

Molecular Properties

Compound Name9-hydroxy-9-methylundecanal
PubChem CID121396009
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name9-hydroxy-9-methylundecanal
SMILESCCC(C)(O)CCCCCCCC=O
InChIInChI=1S/C12H24O2/c1-3-12(2,14)10-8-6-4-5-7-9-11-13/h11,14H,3-10H2,1-2H3
InChIKeyKURIAXUWQMISAI-UHFFFAOYSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-9-methylundecanal?
The IUPAC name of 9-hydroxy-9-methylundecanal (CID 121396009) is 9-hydroxy-9-methylundecanal.
What is the SMILES notation for 9-hydroxy-9-methylundecanal?
The canonical SMILES for 9-hydroxy-9-methylundecanal is CCC(C)(O)CCCCCCCC=O.
What is the InChIKey of 9-hydroxy-9-methylundecanal?
The InChIKey is KURIAXUWQMISAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-3-12(2,14)10-8-6-4-5-7-9-11-13/h11,14H,3-10H2,1-2H3.
What are the key properties of 9-hydroxy-9-methylundecanal?
9-hydroxy-9-methylundecanal has a molecular weight of 200.32 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-9-methylundecanal is sourced from PubChem (CID 121396009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).