methyl (6S)-6-ethyl-8-hydroxyoctanoate

C11H22O3 — CID 118889774

IUPACmethyl (6S)-6-ethyl-8-hydroxyoctanoate
SMILESCC[C@H](CCO)CCCCC(=O)OC
InChIInChI=1S/C11H22O3/c1-3-10(8-9-12)6-4-5-7-11(13)14-2/h10,12H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyITYHCNHKPQQUCR-JTQLQIEISA-N
MW202.29 g/mol
LogP2.13
Rot. Bonds8

About methyl (6S)-6-ethyl-8-hydroxyoctanoate

methyl (6S)-6-ethyl-8-hydroxyoctanoate (PubChem CID 118889774) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is methyl (6S)-6-ethyl-8-hydroxyoctanoate.

Molecular Properties

Compound Namemethyl (6S)-6-ethyl-8-hydroxyoctanoate
PubChem CID118889774
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Namemethyl (6S)-6-ethyl-8-hydroxyoctanoate
SMILESCC[C@H](CCO)CCCCC(=O)OC
InChIInChI=1S/C11H22O3/c1-3-10(8-9-12)6-4-5-7-11(13)14-2/h10,12H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyITYHCNHKPQQUCR-JTQLQIEISA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (4R)-4-ethyl-6-hydroxyhexanoate
CID 118890197
9-ethyl-12-methoxy-12-oxododecanoic acid
CID 154345459
methyl 9,11-bis(hydroxymethyl)octadecanoate
CID 58131062
methyl (6R)-6,8-dihydroxyoctanoate
CID 10442514
methyl 18-propylhenicosanoate
CID 546011
methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate
CID 118887519
methyl 23-methylpentacosanoate
CID 15047975
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 11-methyltridecanoate
CID 14122942
methyl 8-hydroxy-6-propanoylsulfanyloctanoate
CID 154110353
methyl 11,11-difluoroundecanoate
CID 121008047
methyl 9,10-dihydroxydodecanoate
CID 15693504

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-ethyl-8-hydroxyoctanoate?
The IUPAC name of methyl (6S)-6-ethyl-8-hydroxyoctanoate (CID 118889774) is methyl (6S)-6-ethyl-8-hydroxyoctanoate.
What is the SMILES notation for methyl (6S)-6-ethyl-8-hydroxyoctanoate?
The canonical SMILES for methyl (6S)-6-ethyl-8-hydroxyoctanoate is CC[C@H](CCO)CCCCC(=O)OC.
What is the InChIKey of methyl (6S)-6-ethyl-8-hydroxyoctanoate?
The InChIKey is ITYHCNHKPQQUCR-JTQLQIEISA-N. The full InChI is InChI=1S/C11H22O3/c1-3-10(8-9-12)6-4-5-7-11(13)14-2/h10,12H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (6S)-6-ethyl-8-hydroxyoctanoate?
methyl (6S)-6-ethyl-8-hydroxyoctanoate has a molecular weight of 202.29 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-ethyl-8-hydroxyoctanoate is sourced from PubChem (CID 118889774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).