[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate

C17H26O7 — CID 91895601

IUPAC[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate
SMILESO=C(CCCCC1CCCCC1)OCC(O)C1OC(=O)C(O)C1=O
InChIInChI=1S/C17H26O7/c18-12(16-14(20)15(21)17(22)24-16)10-23-13(19)9-5-4-8-11-6-2-1-3-7-11/h11-12,15-16,18,21H,1-10H2
InChIKeyLFDGQBHODLGSBR-UHFFFAOYSA-N
MW342.39 g/mol
LogP0.89
Rot. Bonds8

About [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate

[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate (PubChem CID 91895601) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate.

Molecular Properties

Compound Name[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate
PubChem CID91895601
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate
SMILESO=C(CCCCC1CCCCC1)OCC(O)C1OC(=O)C(O)C1=O
InChIInChI=1S/C17H26O7/c18-12(16-14(20)15(21)17(22)24-16)10-23-13(19)9-5-4-8-11-6-2-1-3-7-11/h11-12,15-16,18,21H,1-10H2
InChIKeyLFDGQBHODLGSBR-UHFFFAOYSA-N
XLogP0.89
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate?
The IUPAC name of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate (CID 91895601) is [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate.
What is the SMILES notation for [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate?
The canonical SMILES for [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate is O=C(CCCCC1CCCCC1)OCC(O)C1OC(=O)C(O)C1=O.
What is the InChIKey of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate?
The InChIKey is LFDGQBHODLGSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O7/c18-12(16-14(20)15(21)17(22)24-16)10-23-13(19)9-5-4-8-11-6-2-1-3-7-11/h11-12,15-16,18,21H,1-10H2.
What are the key properties of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate?
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate has a molecular weight of 342.39 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5-cyclohexylpentanoate is sourced from PubChem (CID 91895601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).