methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate

C8H16O4 — CID 123296265

IUPACmethyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate
SMILESCCCC(O)(C(=O)OC)C(C)O
InChIInChI=1S/C8H16O4/c1-4-5-8(11,6(2)9)7(10)12-3/h6,9,11H,4-5H2,1-3H3
InChIKeyWVCDWAPVQMDXOS-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.07
Rot. Bonds4

About methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate

methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate (PubChem CID 123296265) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate
PubChem CID123296265
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namemethyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate
SMILESCCCC(O)(C(=O)OC)C(C)O
InChIInChI=1S/C8H16O4/c1-4-5-8(11,6(2)9)7(10)12-3/h6,9,11H,4-5H2,1-3H3
InChIKeyWVCDWAPVQMDXOS-UHFFFAOYSA-N
XLogP0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate
CID 101412857
2-methoxycarbonyl-2-propan-2-ylpentanoic acid
CID 174500981
2,3-dihydroxyhexan-3-yl propanoate
CID 139750382
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
2,3-dihydroxy-4-methyl-2-propylpentanoic acid
CID 139902815
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128
methyl (2S,3S)-2-acetamido-3-hydroxy-4-methyl-2-propylpentanoate
CID 11265077
azanium 2-hydroxy-2-methoxycarbonylpentanoate
CID 139684645
[2,3-dihydroxy-2-(hydroxymethyl)butanoyl] 2,3-dihydroxy-2-(hydroxymethyl)butanoate
CID 141414633
(2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
CID 101406945
3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate
CID 154080063
methyl 2-(ethylamino)-2-propylpentanoate
CID 60787868

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate?
The IUPAC name of methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate (CID 123296265) is methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate.
What is the SMILES notation for methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate?
The canonical SMILES for methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate is CCCC(O)(C(=O)OC)C(C)O.
What is the InChIKey of methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate?
The InChIKey is WVCDWAPVQMDXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-4-5-8(11,6(2)9)7(10)12-3/h6,9,11H,4-5H2,1-3H3.
What are the key properties of methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate?
methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate has a molecular weight of 176.21 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-(1-hydroxyethyl)pentanoate is sourced from PubChem (CID 123296265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).