3-(hydroxymethyl)undecan-6-one

C12H24O2 — CID 57206872

IUPAC3-(hydroxymethyl)undecan-6-one
SMILESCCCCCC(=O)CCC(CC)CO
InChIInChI=1S/C12H24O2/c1-3-5-6-7-12(14)9-8-11(4-2)10-13/h11,13H,3-10H2,1-2H3
InChIKeyLGUGHOQOZOPRGB-UHFFFAOYSA-N
MW200.32 g/mol
LogP2.93
Rot. Bonds9

About 3-(hydroxymethyl)undecan-6-one

3-(hydroxymethyl)undecan-6-one (PubChem CID 57206872) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3-(hydroxymethyl)undecan-6-one.

Molecular Properties

Compound Name3-(hydroxymethyl)undecan-6-one
PubChem CID57206872
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3-(hydroxymethyl)undecan-6-one
SMILESCCCCCC(=O)CCC(CC)CO
InChIInChI=1S/C12H24O2/c1-3-5-6-7-12(14)9-8-11(4-2)10-13/h11,13H,3-10H2,1-2H3
InChIKeyLGUGHOQOZOPRGB-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
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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Related Compounds

3-(Hydroxymethyl)-2-octanone
CID 62148
3-(Hydroxymethyl)-2-heptanone
CID 5362561
Serricornin
CID 194454
2-Nonanone, 3-(hydroxymethyl)-
CID 106823
6-Dodecanone, 5,8-diethyl-7-hydroxy-
CID 169366
Cyclopentanone, 2-(1-hydroxyheptyl)-
CID 11008912
6-Hydroxy-3,7-dimethyloctanoic acid
CID 23422948
2-(3-Hydroxypropyl)cyclododecanone
CID 10130987
2-(3-Hydroxypropyl)cyclohexan-1-one
CID 12244234
3-Hydroxy-2-methyltridecan-4-one
CID 57398496
8-Acetyl-12-hydroxydodecanoic acid
CID 71400118
6-Undecanone, 1,11-dihydroxy-2,2,10,10-tetramethyl-
CID 9899878

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)undecan-6-one?
The IUPAC name of 3-(hydroxymethyl)undecan-6-one (CID 57206872) is 3-(hydroxymethyl)undecan-6-one.
What is the SMILES notation for 3-(hydroxymethyl)undecan-6-one?
The canonical SMILES for 3-(hydroxymethyl)undecan-6-one is CCCCCC(=O)CCC(CC)CO.
What is the InChIKey of 3-(hydroxymethyl)undecan-6-one?
The InChIKey is LGUGHOQOZOPRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-3-5-6-7-12(14)9-8-11(4-2)10-13/h11,13H,3-10H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)undecan-6-one?
3-(hydroxymethyl)undecan-6-one has a molecular weight of 200.32 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)undecan-6-one is sourced from PubChem (CID 57206872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).