(4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one

C14H28O2 — CID 134905198

IUPAC(4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one
SMILESCC(C)[C@H](C(=O)C(C)(C)C)[C@H](O)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-9(2)10(11(15)13(3,4)5)12(16)14(6,7)8/h9-11,15H,1-8H3/t10-,11-/m0/s1
InChIKeyNYLOVWUEEKSVLT-QWRGUYRKSA-N
MW228.38 g/mol
LogP3.28
Rot. Bonds3

About (4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one

(4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one (PubChem CID 134905198) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one.

Molecular Properties

Compound Name(4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one
PubChem CID134905198
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one
SMILESCC(C)[C@H](C(=O)C(C)(C)C)[C@H](O)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-9(2)10(11(15)13(3,4)5)12(16)14(6,7)8/h9-11,15H,1-8H3/t10-,11-/m0/s1
InChIKeyNYLOVWUEEKSVLT-QWRGUYRKSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoic acid
CID 10909859
2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione
CID 161494050
(2S,3R)-2-(2-cyclopentylethyl)-5,5-dimethyl-4-oxo-3-propan-2-ylhexanamide
CID 59060113
2,2,5-trimethylhexane-3,4-diol
CID 103456431
4-chloro-2,2,5,5-tetramethylhexan-3-one
CID 11183114
(4R)-4-hydroxy-2,2,5,5,6,6-hexamethylheptan-3-one
CID 153298834
(4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one
CID 131857696
(4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one
CID 59750018
(4S,5R)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
CID 153298932
(4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
CID 153298947
2,2,6,6-tetramethylheptane-3,4,5-triol
CID 18916262
(4,4-dimethyl-3-oxopentan-2-yl)-dimethylazanium
CID 163999676

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one?
The IUPAC name of (4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one (CID 134905198) is (4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one.
What is the SMILES notation for (4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one?
The canonical SMILES for (4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one is CC(C)[C@H](C(=O)C(C)(C)C)[C@H](O)C(C)(C)C.
What is the InChIKey of (4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one?
The InChIKey is NYLOVWUEEKSVLT-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H28O2/c1-9(2)10(11(15)13(3,4)5)12(16)14(6,7)8/h9-11,15H,1-8H3/t10-,11-/m0/s1.
What are the key properties of (4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one?
(4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one has a molecular weight of 228.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one is sourced from PubChem (CID 134905198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).