4,8-bis(hydroxymethyl)undecan-6-one

C13H26O3 — CID 174613691

IUPAC4,8-bis(hydroxymethyl)undecan-6-one
SMILESCCCC(CO)CC(=O)CC(CO)CCC
InChIInChI=1S/C13H26O3/c1-3-5-11(9-14)7-13(16)8-12(10-15)6-4-2/h11-12,14-15H,3-10H2,1-2H3
InChIKeyQTQSIWBDBSYOTG-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.15
Rot. Bonds10

About 4,8-bis(hydroxymethyl)undecan-6-one

4,8-bis(hydroxymethyl)undecan-6-one (PubChem CID 174613691) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 4,8-bis(hydroxymethyl)undecan-6-one.

Molecular Properties

Compound Name4,8-bis(hydroxymethyl)undecan-6-one
PubChem CID174613691
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name4,8-bis(hydroxymethyl)undecan-6-one
SMILESCCCC(CO)CC(=O)CC(CO)CCC
InChIInChI=1S/C13H26O3/c1-3-5-11(9-14)7-13(16)8-12(10-15)6-4-2/h11-12,14-15H,3-10H2,1-2H3
InChIKeyQTQSIWBDBSYOTG-UHFFFAOYSA-N
XLogP2.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-propylheptane-1,7-diol
CID 118890038
2-(methylsulfonylmethyl)pentan-1-ol
CID 117241818
4-(2-hydroxyethyl)heptan-2-one
CID 143211527
2-methyl-5-propyloctan-3-one
CID 130340917
4,4-dimethyl-2-propylpentan-1-ol
CID 87272554
2-[(dimethylamino)methyl]pentan-1-ol
CID 117241783
2-propylheptadecan-1-ol
CID 137441509
(2S)-2-propyldecan-1-ol
CID 10176571
magnesium bis(3-propylhexanoate)
CID 88756226
2-propyldodecan-1-ol
CID 14438908
(4S)-4-ethylheptan-2-one
CID 87332428
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(hydroxymethyl)undecan-6-one?
The IUPAC name of 4,8-bis(hydroxymethyl)undecan-6-one (CID 174613691) is 4,8-bis(hydroxymethyl)undecan-6-one.
What is the SMILES notation for 4,8-bis(hydroxymethyl)undecan-6-one?
The canonical SMILES for 4,8-bis(hydroxymethyl)undecan-6-one is CCCC(CO)CC(=O)CC(CO)CCC.
What is the InChIKey of 4,8-bis(hydroxymethyl)undecan-6-one?
The InChIKey is QTQSIWBDBSYOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-3-5-11(9-14)7-13(16)8-12(10-15)6-4-2/h11-12,14-15H,3-10H2,1-2H3.
What are the key properties of 4,8-bis(hydroxymethyl)undecan-6-one?
4,8-bis(hydroxymethyl)undecan-6-one has a molecular weight of 230.35 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(hydroxymethyl)undecan-6-one is sourced from PubChem (CID 174613691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).