ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate

C13H26O3 — CID 134441365

IUPACethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate
SMILESCCOC(=O)C[C@@H](CO)CCC(C)(C)CC
InChIInChI=1S/C13H26O3/c1-5-13(3,4)8-7-11(10-14)9-12(15)16-6-2/h11,14H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyNJPKUDUMUWIIQR-NSHDSACASA-N
MW230.35 g/mol
LogP2.76
Rot. Bonds8

About ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate

ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate (PubChem CID 134441365) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate
PubChem CID134441365
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Nameethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate
SMILESCCOC(=O)C[C@@H](CO)CCC(C)(C)CC
InChIInChI=1S/C13H26O3/c1-5-13(3,4)8-7-11(10-14)9-12(15)16-6-2/h11,14H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyNJPKUDUMUWIIQR-NSHDSACASA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane
CID 157484455
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
ethyl (3R)-3,7,7-trimethyloctanoate
CID 138487370
ethyl 3-butylnonanoate
CID 131636821
2-(aminomethyl)-5,5-dimethylheptanoic acid
CID 87760218
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl (3S)-4,4-difluoro-3-hydroxypentanoate
CID 122595250
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
ethyl 4-ethyl-3-ethynyl-4-hydroxyhexanoate
CID 24894734
ethyl (3S)-3-amino-6-hydroxyhexanoate
CID 129027170
ethyl 4,4-dihydroxypentanoate
CID 123268886
methanediol;2-methylbutan-2-yl (3R,5S)-3-ethyl-5-(hydroxymethyl)heptanoate;propane
CID 142102526

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate?
The IUPAC name of ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate (CID 134441365) is ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate.
What is the SMILES notation for ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate?
The canonical SMILES for ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate is CCOC(=O)C[C@@H](CO)CCC(C)(C)CC.
What is the InChIKey of ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate?
The InChIKey is NJPKUDUMUWIIQR-NSHDSACASA-N. The full InChI is InChI=1S/C13H26O3/c1-5-13(3,4)8-7-11(10-14)9-12(15)16-6-2/h11,14H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate?
ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate has a molecular weight of 230.35 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate is sourced from PubChem (CID 134441365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).