(3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione

C16H30O3 — CID 98117104

IUPAC(3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione
SMILESCCCCCCCCC[C@H](C)C(=O)[C@](C)(O)C(C)=O
InChIInChI=1S/C16H30O3/c1-5-6-7-8-9-10-11-12-13(2)15(18)16(4,19)14(3)17/h13,19H,5-12H2,1-4H3/t13-,16+/m0/s1
InChIKeyPXFMOEBRFVMCMS-XJKSGUPXSA-N
MW270.41 g/mol
LogP3.67
Rot. Bonds11

About (3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione

(3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione (PubChem CID 98117104) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is (3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione.

Molecular Properties

Compound Name(3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione
PubChem CID98117104
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name(3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione
SMILESCCCCCCCCC[C@H](C)C(=O)[C@](C)(O)C(C)=O
InChIInChI=1S/C16H30O3/c1-5-6-7-8-9-10-11-12-13(2)15(18)16(4,19)14(3)17/h13,19H,5-12H2,1-4H3/t13-,16+/m0/s1
InChIKeyPXFMOEBRFVMCMS-XJKSGUPXSA-N
XLogP3.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-methyltridecan-2-one
CID 58341645
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600
2,2-dimethyl-4-octadecyldocosan-3-one
CID 169059642
(3R)-3-methyloctan-2-one
CID 158725350
2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one
CID 178171776
heptane;2-methylheptadecanoic acid
CID 175511035
ethene;2,2,4-trimethyloctan-3-one
CID 162023724
2-methyldecanoyl chloride
CID 19022279
2,4-dimethyldecan-3-one
CID 79298815
(2S)-2-methyloctadecanoyl chloride
CID 88703138
2-methyloctanoic acid chloride
CID 86745562

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione?
The IUPAC name of (3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione (CID 98117104) is (3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione.
What is the SMILES notation for (3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione?
The canonical SMILES for (3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione is CCCCCCCCC[C@H](C)C(=O)[C@](C)(O)C(C)=O.
What is the InChIKey of (3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione?
The InChIKey is PXFMOEBRFVMCMS-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H30O3/c1-5-6-7-8-9-10-11-12-13(2)15(18)16(4,19)14(3)17/h13,19H,5-12H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of (3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione?
(3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione has a molecular weight of 270.41 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-hydroxy-3,5-dimethyltetradecane-2,4-dione is sourced from PubChem (CID 98117104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).