ethyl 5-hydroxy-2-(hydroxymethyl)pentanoate

C8H16O4 — CID 87761708

IUPACethyl 5-hydroxy-2-(hydroxymethyl)pentanoate
SMILESCCOC(=O)C(CO)CCCO
InChIInChI=1S/C8H16O4/c1-2-12-8(11)7(6-10)4-3-5-9/h7,9-10H,2-6H2,1H3
InChIKeyROHBUYVUKCDKEA-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.07
Rot. Bonds6

About ethyl 5-hydroxy-2-(hydroxymethyl)pentanoate

ethyl 5-hydroxy-2-(hydroxymethyl)pentanoate (PubChem CID 87761708) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-(hydroxymethyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-(hydroxymethyl)pentanoate
PubChem CID87761708
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Nameethyl 5-hydroxy-2-(hydroxymethyl)pentanoate
SMILESCCOC(=O)C(CO)CCCO
InChIInChI=1S/C8H16O4/c1-2-12-8(11)7(6-10)4-3-5-9/h7,9-10H,2-6H2,1H3
InChIKeyROHBUYVUKCDKEA-UHFFFAOYSA-N
XLogP-0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-(hydroxymethyl)pentanoate?
The IUPAC name of ethyl 5-hydroxy-2-(hydroxymethyl)pentanoate (CID 87761708) is ethyl 5-hydroxy-2-(hydroxymethyl)pentanoate.
What is the SMILES notation for ethyl 5-hydroxy-2-(hydroxymethyl)pentanoate?
The canonical SMILES for ethyl 5-hydroxy-2-(hydroxymethyl)pentanoate is CCOC(=O)C(CO)CCCO.
What is the InChIKey of ethyl 5-hydroxy-2-(hydroxymethyl)pentanoate?
The InChIKey is ROHBUYVUKCDKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-2-12-8(11)7(6-10)4-3-5-9/h7,9-10H,2-6H2,1H3.
What are the key properties of ethyl 5-hydroxy-2-(hydroxymethyl)pentanoate?
ethyl 5-hydroxy-2-(hydroxymethyl)pentanoate has a molecular weight of 176.21 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-(hydroxymethyl)pentanoate is sourced from PubChem (CID 87761708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).