ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate

C9H18O5 — CID 24795324

IUPACethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate
SMILESCCOC(=O)C[C@@H](O)CC(OC)OC
InChIInChI=1S/C9H18O5/c1-4-14-8(11)5-7(10)6-9(12-2)13-3/h7,9-10H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyFAQGMXALLSBYFW-SSDOTTSWSA-N
MW206.24 g/mol
LogP0.31
Rot. Bonds7

About ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate

ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate (PubChem CID 24795324) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate
PubChem CID24795324
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Nameethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate
SMILESCCOC(=O)C[C@@H](O)CC(OC)OC
InChIInChI=1S/C9H18O5/c1-4-14-8(11)5-7(10)6-9(12-2)13-3/h7,9-10H,4-6H2,1-3H3/t7-/m1/s1
InChIKeyFAQGMXALLSBYFW-SSDOTTSWSA-N
XLogP0.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 121009238
[(2R)-4-ethoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 26730
CID 119097783
CID 119097783
(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
CID 13455329
ethyl 2-fluoro-4,4-dimethoxybutanoate
CID 134163160
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
ethyl (3S)-3-hydroxy-4-isocyanobutanoate
CID 59043185
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
6-O-(1,2-dimethoxyethyl) 1-O-ethyl hexanedioate
CID 175289723

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate (CID 24795324) is ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate is CCOC(=O)C[C@@H](O)CC(OC)OC.
What is the InChIKey of ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate?
The InChIKey is FAQGMXALLSBYFW-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H18O5/c1-4-14-8(11)5-7(10)6-9(12-2)13-3/h7,9-10H,4-6H2,1-3H3/t7-/m1/s1.
What are the key properties of ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate?
ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate has a molecular weight of 206.24 g/mol, XLogP of 0.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate is sourced from PubChem (CID 24795324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).