2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate

C22H40O4 — CID 6421725

IUPAC2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate
SMILESCCCCCCCCCCCCCOC(=O)C(=O)OCC1CCCCC1
InChIInChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-25-21(23)22(24)26-19-20-16-13-12-14-17-20/h20H,2-19H2,1H3
InChIKeyMUVGGJXAKSYVGI-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.96
Rot. Bonds14

About 2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate

2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate (PubChem CID 6421725) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate.

Molecular Properties

Compound Name2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate
PubChem CID6421725
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate
SMILESCCCCCCCCCCCCCOC(=O)C(=O)OCC1CCCCC1
InChIInChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-25-21(23)22(24)26-19-20-16-13-12-14-17-20/h20H,2-19H2,1H3
InChIKeyMUVGGJXAKSYVGI-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate?
The IUPAC name of 2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate (CID 6421725) is 2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate.
What is the SMILES notation for 2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate?
The canonical SMILES for 2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate is CCCCCCCCCCCCCOC(=O)C(=O)OCC1CCCCC1.
What is the InChIKey of 2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate?
The InChIKey is MUVGGJXAKSYVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-15-18-25-21(23)22(24)26-19-20-16-13-12-14-17-20/h20H,2-19H2,1H3.
What are the key properties of 2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate?
2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate has a molecular weight of 368.56 g/mol, XLogP of 5.96, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(cyclohexylmethyl) 1-O-tridecyl oxalate is sourced from PubChem (CID 6421725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).