2-O-(2-methylpropyl) 1-O-octadecyl oxalate

C24H46O4 — CID 6420713

IUPAC2-O-(2-methylpropyl) 1-O-octadecyl oxalate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(=O)OCC(C)C
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-23(25)24(26)28-21-22(2)3/h22H,4-21H2,1-3H3
InChIKeyAFLSSOSHRYRKLF-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.99
Rot. Bonds19

About 2-O-(2-methylpropyl) 1-O-octadecyl oxalate

2-O-(2-methylpropyl) 1-O-octadecyl oxalate (PubChem CID 6420713) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 2-O-(2-methylpropyl) 1-O-octadecyl oxalate.

Molecular Properties

Compound Name2-O-(2-methylpropyl) 1-O-octadecyl oxalate
PubChem CID6420713
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name2-O-(2-methylpropyl) 1-O-octadecyl oxalate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(=O)OCC(C)C
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-23(25)24(26)28-21-22(2)3/h22H,4-21H2,1-3H3
InChIKeyAFLSSOSHRYRKLF-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.99
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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Related Compounds

2-O-(2-methylpropyl) 1-O-pentyl oxalate
CID 6420703
ditridecyl oxalate
CID 18377796
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
2-methylpropyl pentyl carbonate;propane
CID 159689865
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
1-O-dodecyl 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91693464
bis(2-methylpropyl) (Z)-2,3-dihexylbut-2-enedioate
CID 88549415
ethanol;2-methylpropyl pentyl carbonate
CID 174542240
bis(2-methylpropyl) (Z)-2-octyl-3-pentylbut-2-enedioate
CID 88548841
1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate
CID 127255524

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylpropyl) 1-O-octadecyl oxalate?
The IUPAC name of 2-O-(2-methylpropyl) 1-O-octadecyl oxalate (CID 6420713) is 2-O-(2-methylpropyl) 1-O-octadecyl oxalate.
What is the SMILES notation for 2-O-(2-methylpropyl) 1-O-octadecyl oxalate?
The canonical SMILES for 2-O-(2-methylpropyl) 1-O-octadecyl oxalate is CCCCCCCCCCCCCCCCCCOC(=O)C(=O)OCC(C)C.
What is the InChIKey of 2-O-(2-methylpropyl) 1-O-octadecyl oxalate?
The InChIKey is AFLSSOSHRYRKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-23(25)24(26)28-21-22(2)3/h22H,4-21H2,1-3H3.
What are the key properties of 2-O-(2-methylpropyl) 1-O-octadecyl oxalate?
2-O-(2-methylpropyl) 1-O-octadecyl oxalate has a molecular weight of 398.63 g/mol, XLogP of 6.99, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylpropyl) 1-O-octadecyl oxalate is sourced from PubChem (CID 6420713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).