5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one

C21H33NO5 — CID 172877260

IUPAC5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one
SMILESCCCCCCCCCc1cc(OCC2(CO)CC(=C(C)C)C(=O)O2)no1
InChIInChI=1S/C21H33NO5/c1-4-5-6-7-8-9-10-11-17-12-19(22-27-17)25-15-21(14-23)13-18(16(2)3)20(24)26-21/h12,23H,4-11,13-15H2,1-3H3
InChIKeyATOWHQMNSCUJDD-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.36
Rot. Bonds12

About 5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one

5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one (PubChem CID 172877260) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is 5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one
PubChem CID172877260
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one
SMILESCCCCCCCCCc1cc(OCC2(CO)CC(=C(C)C)C(=O)O2)no1
InChIInChI=1S/C21H33NO5/c1-4-5-6-7-8-9-10-11-17-12-19(22-27-17)25-15-21(14-23)13-18(16(2)3)20(24)26-21/h12,23H,4-11,13-15H2,1-3H3
InChIKeyATOWHQMNSCUJDD-UHFFFAOYSA-N
XLogP4.36
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one?
The IUPAC name of 5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one (CID 172877260) is 5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one?
The canonical SMILES for 5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one is CCCCCCCCCc1cc(OCC2(CO)CC(=C(C)C)C(=O)O2)no1.
What is the InChIKey of 5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one?
The InChIKey is ATOWHQMNSCUJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-4-5-6-7-8-9-10-11-17-12-19(22-27-17)25-15-21(14-23)13-18(16(2)3)20(24)26-21/h12,23H,4-11,13-15H2,1-3H3.
What are the key properties of 5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one?
5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one has a molecular weight of 379.50 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-5-[(5-nonyl-1,2-oxazol-3-yl)oxymethyl]-3-propan-2-ylideneoxolan-2-one is sourced from PubChem (CID 172877260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).