1-O-nonyl 2-O-prop-2-enyl oxalate

C14H24O4 — CID 6420231

IUPAC1-O-nonyl 2-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OCCCCCCCCC
InChIInChI=1S/C14H24O4/c1-3-5-6-7-8-9-10-12-18-14(16)13(15)17-11-4-2/h4H,2-3,5-12H2,1H3
InChIKeyOBTRGHJXSNHSHW-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds10

About 1-O-nonyl 2-O-prop-2-enyl oxalate

1-O-nonyl 2-O-prop-2-enyl oxalate (PubChem CID 6420231) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-O-nonyl 2-O-prop-2-enyl oxalate.

Molecular Properties

Compound Name1-O-nonyl 2-O-prop-2-enyl oxalate
PubChem CID6420231
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-O-nonyl 2-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OCCCCCCCCC
InChIInChI=1S/C14H24O4/c1-3-5-6-7-8-9-10-12-18-14(16)13(15)17-11-4-2/h4H,2-3,5-12H2,1H3
InChIKeyOBTRGHJXSNHSHW-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-nonyl 2-O-prop-2-enyl oxalate 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 1-O-nonyl 2-O-prop-2-enyl oxalate?
The IUPAC name of 1-O-nonyl 2-O-prop-2-enyl oxalate (CID 6420231) is 1-O-nonyl 2-O-prop-2-enyl oxalate.
What is the SMILES notation for 1-O-nonyl 2-O-prop-2-enyl oxalate?
The canonical SMILES for 1-O-nonyl 2-O-prop-2-enyl oxalate is C=CCOC(=O)C(=O)OCCCCCCCCC.
What is the InChIKey of 1-O-nonyl 2-O-prop-2-enyl oxalate?
The InChIKey is OBTRGHJXSNHSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-3-5-6-7-8-9-10-12-18-14(16)13(15)17-11-4-2/h4H,2-3,5-12H2,1H3.
What are the key properties of 1-O-nonyl 2-O-prop-2-enyl oxalate?
1-O-nonyl 2-O-prop-2-enyl oxalate has a molecular weight of 256.34 g/mol, XLogP of 3.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 2-O-prop-2-enyl oxalate is sourced from PubChem (CID 6420231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).