ethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate

C12H24O5 — CID 14915899

IUPACethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate
SMILESCCOC(=O)C(CCCO)C(C)OCCCO
InChIInChI=1S/C12H24O5/c1-3-16-12(15)11(6-4-7-13)10(2)17-9-5-8-14/h10-11,13-14H,3-9H2,1-2H3
InChIKeyPFXLMGQKIDWMJO-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.73
Rot. Bonds10

About ethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate

ethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate (PubChem CID 14915899) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate
PubChem CID14915899
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Nameethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate
SMILESCCOC(=O)C(CCCO)C(C)OCCCO
InChIInChI=1S/C12H24O5/c1-3-16-12(15)11(6-4-7-13)10(2)17-9-5-8-14/h10-11,13-14H,3-9H2,1-2H3
InChIKeyPFXLMGQKIDWMJO-UHFFFAOYSA-N
XLogP0.73
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-Ethyl-5-hydroxy-hexoxy)-6-oxo-hexanoic acid
CID 154455
3-Hydroxy-3-(2-hydroxyethyl)-5-methylhexanoic acid
CID 46231571
2-Methyloxane-3-carboxylic acid
CID 60078993
(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
CID 11424727
tert-butyl (4S,5R)-5-hydroxy-4-methyl-3-oxohexanoate
CID 11063837
tert-butyl (3R,5R)-3,5-dihydroxyhexanoate
CID 11298658
2-Ethyloxane-3-carboxylic acid
CID 79368598
3-Hydroxypropylpentanoic acid ethyl ester
CID 133394
(3R,4S,5R,6S,7S,9R,10S,11S,12R,13R,14R)-14-ethyl-4,6,10,12-tetrahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 9543570
Ethyl 5-hydroxy-2-(hydroxymethyl)pentanoate
CID 87761708
Diethyl 2-(1-hydroxybutyl)propanedioate
CID 322589
Butyl 3-fluoro-5-hydroxy-2,4-dimethylhexanoate
CID 57117215

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate?
The IUPAC name of ethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate (CID 14915899) is ethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate.
What is the SMILES notation for ethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate?
The canonical SMILES for ethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate is CCOC(=O)C(CCCO)C(C)OCCCO.
What is the InChIKey of ethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate?
The InChIKey is PFXLMGQKIDWMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5/c1-3-16-12(15)11(6-4-7-13)10(2)17-9-5-8-14/h10-11,13-14H,3-9H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate?
ethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate has a molecular weight of 248.32 g/mol, XLogP of 0.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-[1-(3-hydroxypropoxy)ethyl]pentanoate is sourced from PubChem (CID 14915899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).