[(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate

C9H18O3 — CID 89020975

IUPAC[(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate
SMILESCC[C@@H](O)C(C)[C@H](C)OC(C)=O
InChIInChI=1S/C9H18O3/c1-5-9(11)6(2)7(3)12-8(4)10/h6-7,9,11H,5H2,1-4H3/t6?,7-,9+/m0/s1
InChIKeyMQYBUQMICFQKSR-RSPBLZPZSA-N
MW174.24 g/mol
LogP1.35
Rot. Bonds4

About [(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate

[(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate (PubChem CID 89020975) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is [(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate
PubChem CID89020975
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name[(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate
SMILESCC[C@@H](O)C(C)[C@H](C)OC(C)=O
InChIInChI=1S/C9H18O3/c1-5-9(11)6(2)7(3)12-8(4)10/h6-7,9,11H,5H2,1-4H3/t6?,7-,9+/m0/s1
InChIKeyMQYBUQMICFQKSR-RSPBLZPZSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 59628409
CID 59628409
3-hydroxyoctan-2-yl acetate
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1-hydroxypropyl acetate
CID 21275092
3-(iodomethyl)pentan-2-yl acetate
CID 538205
(1-chloro-1-hydroxypropan-2-yl) acetate
CID 87865269
diethyl 2-[[(2R,3S,4R)-2,4-diacetyloxy-3-methylpentanoyl]amino]-2-methylpropanedioate
CID 166441797
[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate
CID 10931886
3,3-dimethylpentan-2-yl acetate
CID 55253134
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
propane;propan-2-yl acetate
CID 23325886
3-methylhexane-2,4-diol
CID 22245660
(3R,4S,6R,7R)-4,6-dimethylnonane-3,5,7-triol
CID 10488429

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate?
The IUPAC name of [(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate (CID 89020975) is [(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate.
What is the SMILES notation for [(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate?
The canonical SMILES for [(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate is CC[C@@H](O)C(C)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate?
The InChIKey is MQYBUQMICFQKSR-RSPBLZPZSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-9(11)6(2)7(3)12-8(4)10/h6-7,9,11H,5H2,1-4H3/t6?,7-,9+/m0/s1.
What are the key properties of [(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate?
[(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate has a molecular weight of 174.24 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate is sourced from PubChem (CID 89020975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).