(4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one

C12H24O2 — CID 153306609

IUPAC(4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one
SMILESCC(C)CC[C@@H](CO)C(=O)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-9(2)6-7-10(8-13)11(14)12(3,4)5/h9-10,13H,6-8H2,1-5H3/t10-/m0/s1
InChIKeyFODDZTCXLQEJSE-JTQLQIEISA-N
MW200.32 g/mol
LogP2.65
Rot. Bonds5

About (4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one

(4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one (PubChem CID 153306609) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is (4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one.

Molecular Properties

Compound Name(4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one
PubChem CID153306609
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name(4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one
SMILESCC(C)CC[C@@H](CO)C(=O)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-9(2)6-7-10(8-13)11(14)12(3,4)5/h9-10,13H,6-8H2,1-5H3/t10-/m0/s1
InChIKeyFODDZTCXLQEJSE-JTQLQIEISA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione
CID 153306531
4-ethyl-2,2-dimethylhexan-3-one
CID 15584308
(4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione
CID 153306673
2,2-dimethyl-4-octadecyldocosan-3-one
CID 169059642
(2R)-1,2-dihydroxy-4,4-dimethylpentan-3-one;methane
CID 160834732
2-(3-methylbutyl)-4-oxopentanedioic acid
CID 11615539
2,2-dimethylpropane;2-methylpropan-1-ol
CID 158369394
methyl 6-methyl-2-(3-methylbutyl)heptanoate
CID 134250687
methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol
CID 87522003
5-methyl-2-(3-methylbutyl)-N-propan-2-ylhexanamide
CID 135274634
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935
(2S,3R)-5,5-dimethyl-3-(2-methylpropyl)-4-oxo-2-propylhexanamide
CID 59060117

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one?
The IUPAC name of (4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one (CID 153306609) is (4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one.
What is the SMILES notation for (4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one?
The canonical SMILES for (4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one is CC(C)CC[C@@H](CO)C(=O)C(C)(C)C.
What is the InChIKey of (4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one?
The InChIKey is FODDZTCXLQEJSE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24O2/c1-9(2)6-7-10(8-13)11(14)12(3,4)5/h9-10,13H,6-8H2,1-5H3/t10-/m0/s1.
What are the key properties of (4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one?
(4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one has a molecular weight of 200.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one is sourced from PubChem (CID 153306609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).