2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate

C13H24O4 — CID 6420396

IUPAC2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
SMILESCC(C)CCCOC(=O)C(=O)OCC(C)(C)C
InChIInChI=1S/C13H24O4/c1-10(2)7-6-8-16-11(14)12(15)17-9-13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyNJJUWBBFAAIIHZ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.56
Rot. Bonds5

About 2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate

2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate (PubChem CID 6420396) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate.

Molecular Properties

Compound Name2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
PubChem CID6420396
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
SMILESCC(C)CCCOC(=O)C(=O)OCC(C)(C)C
InChIInChI=1S/C13H24O4/c1-10(2)7-6-8-16-11(14)12(15)17-9-13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyNJJUWBBFAAIIHZ-UHFFFAOYSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.56
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 2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) 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

bis(4-methylpentyl) oxalate
CID 6420411
5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706791
bis(14-methylpentadecyl) oxalate
CID 88541014
4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725908
4-methylpentyl (Z)-2-hydroxybut-2-enoate
CID 174543688
4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732925
bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
CID 22241845
4-methylpentyl 3-amino-2,2,3-trimethylbutanoate
CID 65266065
4-methylpentyl carbonate
CID 19420106
2-O-tert-butyl 1-O-(3-methylbutyl) oxalate
CID 56996689
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
[2-hydroxy-2-methyl-3-(4-methylpentoxy)propyl] 2-methylprop-2-enoate
CID 155380189

Frequently Asked Questions

What is the IUPAC name of 2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate?
The IUPAC name of 2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate (CID 6420396) is 2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate.
What is the SMILES notation for 2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate?
The canonical SMILES for 2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate is CC(C)CCCOC(=O)C(=O)OCC(C)(C)C.
What is the InChIKey of 2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate?
The InChIKey is NJJUWBBFAAIIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-10(2)7-6-8-16-11(14)12(15)17-9-13(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate?
2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate has a molecular weight of 244.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate is sourced from PubChem (CID 6420396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).