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

C10H19ClO3 — CID 38989003

IUPACethyl (6S)-8-chloro-6-hydroxyoctanoate
SMILESCCOC(=O)CCCC[C@H](O)CCCl
InChIInChI=1S/C10H19ClO3/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9,12H,2-8H2,1H3/t9-/m0/s1
InChIKeyYSFJHUHDLIFMPB-VIFPVBQESA-N
MW222.71 g/mol
LogP2.10
Rot. Bonds8

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

ethyl (6S)-8-chloro-6-hydroxyoctanoate (PubChem CID 38989003) has the molecular formula C10H19ClO3 and a molecular weight of 222.71 g/mol. Its IUPAC name is ethyl (6S)-8-chloro-6-hydroxyoctanoate.

Molecular Properties

Compound Nameethyl (6S)-8-chloro-6-hydroxyoctanoate
PubChem CID38989003
Molecular FormulaC10H19ClO3
Molecular Weight222.71 g/mol
Exact Mass222.10
IUPAC Nameethyl (6S)-8-chloro-6-hydroxyoctanoate
SMILESCCOC(=O)CCCC[C@H](O)CCCl
InChIInChI=1S/C10H19ClO3/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9,12H,2-8H2,1H3/t9-/m0/s1
InChIKeyYSFJHUHDLIFMPB-VIFPVBQESA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.71
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl 6,8-dichlorooctanoate
CID 14053
ethyl 5-hydroxyhexadecanoate
CID 171612820
ethyl (5R)-5-hydroxynonanoate
CID 118890324
sodium;ethyl 13,14-dihydroxytetradecanoate;hydride
CID 173047367
diethyl hexanedioate
CID 160747628
ethyl 8,8-dichlorooctanoate
CID 141168236
1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate
CID 54453835
ethyl 7,7-dihydroxy-6-oxoheptanoate
CID 11844839
diethyl 2-methylicosanedioate
CID 87117877
ethyl 6-bromo-6-chlorohexanoate
CID 126750631

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-8-chloro-6-hydroxyoctanoate?
The IUPAC name of ethyl (6S)-8-chloro-6-hydroxyoctanoate (CID 38989003) is ethyl (6S)-8-chloro-6-hydroxyoctanoate.
What is the SMILES notation for ethyl (6S)-8-chloro-6-hydroxyoctanoate?
The canonical SMILES for ethyl (6S)-8-chloro-6-hydroxyoctanoate is CCOC(=O)CCCC[C@H](O)CCCl.
What is the InChIKey of ethyl (6S)-8-chloro-6-hydroxyoctanoate?
The InChIKey is YSFJHUHDLIFMPB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19ClO3/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9,12H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (6S)-8-chloro-6-hydroxyoctanoate?
ethyl (6S)-8-chloro-6-hydroxyoctanoate has a molecular weight of 222.71 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-8-chloro-6-hydroxyoctanoate is sourced from PubChem (CID 38989003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).