(4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one

C13H26O2 — CID 153298947

IUPAC(4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
SMILESC[C@@H](CC(C)(C)C)[C@@H](O)C(=O)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-9(8-12(2,3)4)10(14)11(15)13(5,6)7/h9-10,14H,8H2,1-7H3/t9-,10+/m0/s1
InChIKeyNSOFDUSQRQLBAH-VHSXEESVSA-N
MW214.35 g/mol
LogP3.03
Rot. Bonds3

About (4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one

(4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one (PubChem CID 153298947) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is (4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one.

Molecular Properties

Compound Name(4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
PubChem CID153298947
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name(4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
SMILESC[C@@H](CC(C)(C)C)[C@@H](O)C(=O)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-9(8-12(2,3)4)10(14)11(15)13(5,6)7/h9-10,14H,8H2,1-7H3/t9-,10+/m0/s1
InChIKeyNSOFDUSQRQLBAH-VHSXEESVSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S,5R)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
CID 153298932
2-hydroxy-3,5,5-trimethylhexanoic acid
CID 83906054
4-tert-butyl-2,2,6,6-tetramethylheptan-3-one
CID 157168171
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398
(2R)-2-amino-3,5,5-trimethylhexanoic acid
CID 175049210
3,5,7,7-tetramethyloctan-4-ol
CID 156689232
(4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one
CID 153306668
(4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one
CID 153298942
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
3-amino-4,6,6-trimethylheptanoic acid
CID 83907086
2-(1-hydroxyethyl)-3,5,5-trimethylhexanal
CID 170153803
(4R,5S,6R)-4,5,6,7,8-pentahydroxy-2,2-dimethyloctan-3-one
CID 89221826

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one?
The IUPAC name of (4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one (CID 153298947) is (4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one.
What is the SMILES notation for (4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one?
The canonical SMILES for (4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one is C[C@@H](CC(C)(C)C)[C@@H](O)C(=O)C(C)(C)C.
What is the InChIKey of (4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one?
The InChIKey is NSOFDUSQRQLBAH-VHSXEESVSA-N. The full InChI is InChI=1S/C13H26O2/c1-9(8-12(2,3)4)10(14)11(15)13(5,6)7/h9-10,14H,8H2,1-7H3/t9-,10+/m0/s1.
What are the key properties of (4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one?
(4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one has a molecular weight of 214.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one is sourced from PubChem (CID 153298947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).