1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate

C14H26O4 — CID 127255524

IUPAC1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate
SMILESCCCCCCC(C)OC(=O)C(=O)OCC(C)C
InChIInChI=1S/C14H26O4/c1-5-6-7-8-9-12(4)18-14(16)13(15)17-10-11(2)3/h11-12H,5-10H2,1-4H3
InChIKeyAINKFKYWNJPNBX-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds8

About 1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate

1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate (PubChem CID 127255524) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate
PubChem CID127255524
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate
SMILESCCCCCCC(C)OC(=O)C(=O)OCC(C)C
InChIInChI=1S/C14H26O4/c1-5-6-7-8-9-12(4)18-14(16)13(15)17-10-11(2)3/h11-12H,5-10H2,1-4H3
InChIKeyAINKFKYWNJPNBX-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.09
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'}

Analyze 1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate with MolForge

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

Launch Full Analysis

Related Compounds

decan-2-yl 2-methylpropyl carbonate
CID 91692891
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713
2-methylpropyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate
CID 91693507
dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303
2-O-(2-methylpropyl) 1-O-pentyl oxalate
CID 6420703
decan-2-yl 2-hydroxypropanoate
CID 118918104
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
bis(2-methylpropyl) (Z)-2,3-dihexylbut-2-enedioate
CID 88549415
bis(2-methylpropyl) (Z)-2-octyl-3-pentylbut-2-enedioate
CID 88548841

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate?
The IUPAC name of 1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate (CID 127255524) is 1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate.
What is the SMILES notation for 1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate?
The canonical SMILES for 1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate is CCCCCCC(C)OC(=O)C(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate?
The InChIKey is AINKFKYWNJPNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-6-7-8-9-12(4)18-14(16)13(15)17-10-11(2)3/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate?
1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate is sourced from PubChem (CID 127255524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).