(3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one

C10H20O2 — CID 165348776

IUPAC(3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one
SMILESCCC(CC)[C@@H](O)[C@H](C)C(C)=O
InChIInChI=1S/C10H20O2/c1-5-9(6-2)10(12)7(3)8(4)11/h7,9-10,12H,5-6H2,1-4H3/t7-,10+/m1/s1
InChIKeyRIPHMDUXEZBMKN-XCBNKYQSSA-N
MW172.27 g/mol
LogP2.01
Rot. Bonds5

About (3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one

(3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one (PubChem CID 165348776) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is (3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one.

Molecular Properties

Compound Name(3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one
PubChem CID165348776
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name(3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one
SMILESCCC(CC)[C@@H](O)[C@H](C)C(C)=O
InChIInChI=1S/C10H20O2/c1-5-9(6-2)10(12)7(3)8(4)11/h7,9-10,12H,5-6H2,1-4H3/t7-,10+/m1/s1
InChIKeyRIPHMDUXEZBMKN-XCBNKYQSSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

3,4,5-trimethylheptan-2-one
CID 71402381
(3R,4S)-4-hydroxy-3-methylheptan-2-one
CID 13172578
(3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one
CID 126670723
acetic acid;bis(butan-2-ol)
CID 139558658
(8R)-8-hydroxy-3,4,7,7-tetramethyldecane-2,5,6-trione
CID 123886978
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
CID 172999441
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
CID 124636599
bis(2-ethyl-3-oxobutanoate);bis(propan-2-ol);zirconium(2+)
CID 87072394
diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate
CID 55071264
3-amino-5-ethyl-2-methylheptan-4-ol
CID 115347574
3-hydroxypentan-2-one;zinc
CID 174642767
4-ethyl-6-[(2-ethyl-3-oxobutyl)-methylamino]-3-methylhexan-2-one
CID 123729301

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one?
The IUPAC name of (3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one (CID 165348776) is (3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one.
What is the SMILES notation for (3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one?
The canonical SMILES for (3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one is CCC(CC)[C@@H](O)[C@H](C)C(C)=O.
What is the InChIKey of (3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one?
The InChIKey is RIPHMDUXEZBMKN-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-9(6-2)10(12)7(3)8(4)11/h7,9-10,12H,5-6H2,1-4H3/t7-,10+/m1/s1.
What are the key properties of (3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one?
(3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one has a molecular weight of 172.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-5-ethyl-4-hydroxy-3-methylheptan-2-one is sourced from PubChem (CID 165348776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).