(4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one

C10H20O2 — CID 131857696

IUPAC(4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one
SMILESCC[C@@H](O)[C@@H](C)C(=O)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-6-8(11)7(2)9(12)10(3,4)5/h7-8,11H,6H2,1-5H3/t7-,8-/m1/s1
InChIKeyHRGBWAREPAZGGR-HTQZYQBOSA-N
MW172.27 g/mol
LogP2.01
Rot. Bonds3

About (4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one

(4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one (PubChem CID 131857696) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is (4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one.

Molecular Properties

Compound Name(4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one
PubChem CID131857696
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name(4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one
SMILESCC[C@@H](O)[C@@H](C)C(=O)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-6-8(11)7(2)9(12)10(3,4)5/h7-8,11H,6H2,1-5H3/t7-,8-/m1/s1
InChIKeyHRGBWAREPAZGGR-HTQZYQBOSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-hydroxy-2,2-dimethylhexan-3-one
CID 170275468
(4R,5S)-5-hydroxy-4-methylheptan-3-one
CID 10986363
4-ethyl-2,2-dimethylhexan-3-one
CID 15584308
(4,4-dimethyl-3-oxopentan-2-yl)-dimethylazanium
CID 163999676
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one
CID 131848438
3,3-dimethylbutan-2-one;2-methylbutane
CID 91459434
4-hydroxy-2,2-dimethylheptan-3-one
CID 103453766
N-(2,5,5-trimethyl-4-oxohexan-3-yl)propanamide
CID 126543294
N-[(2S,3S)-3-hydroxypentan-2-yl]acetamide
CID 55301756
4-ethoxy-2,2-dimethylpentan-3-one
CID 64540696
(4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
CID 153298947

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one?
The IUPAC name of (4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one (CID 131857696) is (4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one.
What is the SMILES notation for (4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one?
The canonical SMILES for (4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one is CC[C@@H](O)[C@@H](C)C(=O)C(C)(C)C.
What is the InChIKey of (4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one?
The InChIKey is HRGBWAREPAZGGR-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H20O2/c1-6-8(11)7(2)9(12)10(3,4)5/h7-8,11H,6H2,1-5H3/t7-,8-/m1/s1.
What are the key properties of (4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one?
(4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one has a molecular weight of 172.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one is sourced from PubChem (CID 131857696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).