5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one

C15H26O3 — CID 169159180

IUPAC5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one
SMILESCC(=O)CCCOCC12CCC(CO)(CC1)CC2
InChIInChI=1S/C15H26O3/c1-13(17)3-2-10-18-12-15-7-4-14(11-16,5-8-15)6-9-15/h16H,2-12H2,1H3
InChIKeySUBJPZBZBSFSOU-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.71
Rot. Bonds7

About 5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one

5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one (PubChem CID 169159180) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one.

Molecular Properties

Compound Name5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one
PubChem CID169159180
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one
SMILESCC(=O)CCCOCC12CCC(CO)(CC1)CC2
InChIInChI=1S/C15H26O3/c1-13(17)3-2-10-18-12-15-7-4-14(11-16,5-8-15)6-9-15/h16H,2-12H2,1H3
InChIKeySUBJPZBZBSFSOU-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one?
The IUPAC name of 5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one (CID 169159180) is 5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one.
What is the SMILES notation for 5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one?
The canonical SMILES for 5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one is CC(=O)CCCOCC12CCC(CO)(CC1)CC2.
What is the InChIKey of 5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one?
The InChIKey is SUBJPZBZBSFSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-13(17)3-2-10-18-12-15-7-4-14(11-16,5-8-15)6-9-15/h16H,2-12H2,1H3.
What are the key properties of 5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one?
5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one has a molecular weight of 254.37 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methoxy]pentan-2-one is sourced from PubChem (CID 169159180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).