ethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate

C13H26O4 — CID 102437108

IUPACethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate
SMILESCCOC(=O)C[C@H](CC(C)C)O[C@@H](C)CCO
InChIInChI=1S/C13H26O4/c1-5-16-13(15)9-12(8-10(2)3)17-11(4)6-7-14/h10-12,14H,5-9H2,1-4H3/t11-,12-/m0/s1
InChIKeySHMFLPPTMBIHMP-RYUDHWBXSA-N
MW246.35 g/mol
LogP2.14
Rot. Bonds9

About ethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate

ethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate (PubChem CID 102437108) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate
PubChem CID102437108
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Nameethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate
SMILESCCOC(=O)C[C@H](CC(C)C)O[C@@H](C)CCO
InChIInChI=1S/C13H26O4/c1-5-16-13(15)9-12(8-10(2)3)17-11(4)6-7-14/h10-12,14H,5-9H2,1-4H3/t11-,12-/m0/s1
InChIKeySHMFLPPTMBIHMP-RYUDHWBXSA-N
XLogP2.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate
CID 102437107
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
ethyl 3-carbamoyloxybutanoate
CID 88785770
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
(3S)-3-[(2R)-4-hydroxybutan-2-yl]oxybutan-1-ol
CID 56841194
(3R)-3-[(2R)-4-hydroxybutan-2-yl]oxybutan-1-ol
CID 56841193
2-(2-ethoxy-2-oxoethyl)-4-methylpentanoic acid
CID 14303036
ethyl 7-hydroxy-3-methylheptanoate
CID 15832984
ethyl 3-sulfinooxybutanoate
CID 90802257
ethyl (3R)-3-methanethioyloxybutanoate
CID 118053887
bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
CID 162441217
ethyl (3S)-3-amino-6-hydroxyhexanoate
CID 129027170

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate?
The IUPAC name of ethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate (CID 102437108) is ethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate.
What is the SMILES notation for ethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate?
The canonical SMILES for ethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate is CCOC(=O)C[C@H](CC(C)C)O[C@@H](C)CCO.
What is the InChIKey of ethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate?
The InChIKey is SHMFLPPTMBIHMP-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H26O4/c1-5-16-13(15)9-12(8-10(2)3)17-11(4)6-7-14/h10-12,14H,5-9H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate?
ethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate has a molecular weight of 246.35 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-methylhexanoate is sourced from PubChem (CID 102437108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).