methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate

C13H26O3 — CID 118887519

IUPACmethyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate
SMILESCOC(=O)CCC[C@H](CCO)CC(C)(C)C
InChIInChI=1S/C13H26O3/c1-13(2,3)10-11(8-9-14)6-5-7-12(15)16-4/h11,14H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyHXSRYMAFRRLNFE-LLVKDONJSA-N
MW230.35 g/mol
LogP2.76
Rot. Bonds7

About methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate

methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate (PubChem CID 118887519) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate.

Molecular Properties

Compound Namemethyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate
PubChem CID118887519
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Namemethyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate
SMILESCOC(=O)CCC[C@H](CCO)CC(C)(C)C
InChIInChI=1S/C13H26O3/c1-13(2,3)10-11(8-9-14)6-5-7-12(15)16-4/h11,14H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyHXSRYMAFRRLNFE-LLVKDONJSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate
CID 118887825
methyl (6S)-6-ethyl-8-hydroxyoctanoate
CID 118889774
methyl 5,7-dihydroxyheptanoate
CID 123290947
methyl (6R)-6-(hydroxymethyl)-9,9-dimethyldecanoate
CID 118887574
(3R)-3-(2,2-dimethylpropyl)octan-1-ol
CID 118887517
methyl (4R)-4-ethyl-6-hydroxyhexanoate
CID 118890197
methyl (6R)-6,8-dihydroxyoctanoate
CID 10442514
methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate
CID 10241957
2-(2,2-dimethylpropyl)butane-1,4-diol
CID 140997808
methyl (5R,6S)-5,6-dihydroxy-7,7-dimethyloctanoate
CID 131850574
methyl 6,6-dimethylheptanoate
CID 20777196
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate?
The IUPAC name of methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate (CID 118887519) is methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate.
What is the SMILES notation for methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate?
The canonical SMILES for methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate is COC(=O)CCC[C@H](CCO)CC(C)(C)C.
What is the InChIKey of methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate?
The InChIKey is HXSRYMAFRRLNFE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H26O3/c1-13(2,3)10-11(8-9-14)6-5-7-12(15)16-4/h11,14H,5-10H2,1-4H3/t11-/m1/s1.
What are the key properties of methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate?
methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate has a molecular weight of 230.35 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate is sourced from PubChem (CID 118887519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).