5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one

C18H30O5 — CID 14160703

IUPAC5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one
SMILESCCCCCC1CCCCCC(CC(=O)C2(O)CCC(=O)O2)O1
InChIInChI=1S/C18H30O5/c1-2-3-5-8-14-9-6-4-7-10-15(22-14)13-16(19)18(21)12-11-17(20)23-18/h14-15,21H,2-13H2,1H3
InChIKeyXGFGONPCXDNIMO-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.27
Rot. Bonds7

About 5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one

5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one (PubChem CID 14160703) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one.

Molecular Properties

Compound Name5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one
PubChem CID14160703
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one
SMILESCCCCCC1CCCCCC(CC(=O)C2(O)CCC(=O)O2)O1
InChIInChI=1S/C18H30O5/c1-2-3-5-8-14-9-6-4-7-10-15(22-14)13-16(19)18(21)12-11-17(20)23-18/h14-15,21H,2-13H2,1H3
InChIKeyXGFGONPCXDNIMO-UHFFFAOYSA-N
XLogP3.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one?
The IUPAC name of 5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one (CID 14160703) is 5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one.
What is the SMILES notation for 5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one?
The canonical SMILES for 5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one is CCCCCC1CCCCCC(CC(=O)C2(O)CCC(=O)O2)O1.
What is the InChIKey of 5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one?
The InChIKey is XGFGONPCXDNIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-2-3-5-8-14-9-6-4-7-10-15(22-14)13-16(19)18(21)12-11-17(20)23-18/h14-15,21H,2-13H2,1H3.
What are the key properties of 5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one?
5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one has a molecular weight of 326.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one is sourced from PubChem (CID 14160703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).