ethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate

C10H20O4 — CID 135015857

IUPACethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)C[C@@H](C)CC
InChIInChI=1S/C10H20O4/c1-4-7(3)6-8(11)9(12)10(13)14-5-2/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m0/s1
InChIKeyPJYYLMCRJZEVDZ-XHNCKOQMSA-N
MW204.27 g/mol
LogP0.71
Rot. Bonds6

About ethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate

ethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate (PubChem CID 135015857) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate.

Molecular Properties

Compound Nameethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate
PubChem CID135015857
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Nameethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)C[C@@H](C)CC
InChIInChI=1S/C10H20O4/c1-4-7(3)6-8(11)9(12)10(13)14-5-2/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m0/s1
InChIKeyPJYYLMCRJZEVDZ-XHNCKOQMSA-N
XLogP0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11041455
2,3-Dihydroxypropyl 2-ethylhexanoate
CID 3017710
Ethylhexyloxyglyceryl palmitate
CID 103853
Mkn-004D
CID 10888662
(3R,4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
CID 11805213
3-Ethyl-2-hydroxyheptanoic acid
CID 44788
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 10-methyldodecanoate
CID 131802087
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 12-methyltetradecanoate
CID 131802092
[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] 14-methylhexadecanoate
CID 131802096
[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 10-methyldodecanoate
CID 131802113
[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 12-methyltetradecanoate
CID 131802118
[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 14-methylhexadecanoate
CID 131802122

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate?
The IUPAC name of ethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate (CID 135015857) is ethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate.
What is the SMILES notation for ethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate?
The canonical SMILES for ethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate is CCOC(=O)[C@H](O)[C@@H](O)C[C@@H](C)CC.
What is the InChIKey of ethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate?
The InChIKey is PJYYLMCRJZEVDZ-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H20O4/c1-4-7(3)6-8(11)9(12)10(13)14-5-2/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m0/s1.
What are the key properties of ethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate?
ethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate has a molecular weight of 204.27 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,5S)-2,3-dihydroxy-5-methylheptanoate is sourced from PubChem (CID 135015857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).