1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione

C18H30O5 — CID 544254

IUPAC1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione
SMILESCCCCCC1CCCCCC2CC(=O)C(O)(CCC(=O)O1)O2
InChIInChI=1S/C18H30O5/c1-2-3-5-8-14-9-6-4-7-10-15-13-16(19)18(21,23-15)12-11-17(20)22-14/h14-15,21H,2-13H2,1H3
InChIKeyIBDVATCSJHTIKV-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.27
Rot. Bonds4

About 1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione

1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione (PubChem CID 544254) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione.

Molecular Properties

Compound Name1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione
PubChem CID544254
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione
SMILESCCCCCC1CCCCCC2CC(=O)C(O)(CCC(=O)O1)O2
InChIInChI=1S/C18H30O5/c1-2-3-5-8-14-9-6-4-7-10-15-13-16(19)18(21,23-15)12-11-17(20)22-14/h14-15,21H,2-13H2,1H3
InChIKeyIBDVATCSJHTIKV-UHFFFAOYSA-N
XLogP3.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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 1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione?
The IUPAC name of 1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione (CID 544254) is 1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione.
What is the SMILES notation for 1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione?
The canonical SMILES for 1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione is CCCCCC1CCCCCC2CC(=O)C(O)(CCC(=O)O1)O2.
What is the InChIKey of 1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione?
The InChIKey is IBDVATCSJHTIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-2-3-5-8-14-9-6-4-7-10-15-13-16(19)18(21,23-15)12-11-17(20)22-14/h14-15,21H,2-13H2,1H3.
What are the key properties of 1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione?
1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione has a molecular weight of 326.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione is sourced from PubChem (CID 544254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).