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

C10H18O4 — CID 6420677

IUPAC1-O-butyl 2-O-(2-methylpropyl) oxalate
SMILESCCCCOC(=O)C(=O)OCC(C)C
InChIInChI=1S/C10H18O4/c1-4-5-6-13-9(11)10(12)14-7-8(2)3/h8H,4-7H2,1-3H3
InChIKeyYYVHZJGLAAWCSL-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.53
Rot. Bonds5

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

1-O-butyl 2-O-(2-methylpropyl) oxalate (PubChem CID 6420677) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-O-butyl 2-O-(2-methylpropyl) oxalate.

Molecular Properties

Compound Name1-O-butyl 2-O-(2-methylpropyl) oxalate
PubChem CID6420677
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1-O-butyl 2-O-(2-methylpropyl) oxalate
SMILESCCCCOC(=O)C(=O)OCC(C)C
InChIInChI=1S/C10H18O4/c1-4-5-6-13-9(11)10(12)14-7-8(2)3/h8H,4-7H2,1-3H3
InChIKeyYYVHZJGLAAWCSL-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.53
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-butyl 2-O-(2-methylpropyl) 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

Dibutyl Oxalate
CID 16306
Dipropyl oxalate
CID 69214
Butyl butoxyacetate
CID 292514
Diisobutyl oxalate
CID 249287
Dibutyl 2,2'-oxybisacetate
CID 23120
acetic acid, (2-butoxyethoxy)-, sodium salt
CID 23675884
2-(2-Butoxyethoxy)acetic acid
CID 106312
Diisopentyl oxalate
CID 74914
Di-sec-butyl oxalate
CID 114566
Tert-butyl ethyl oxalate
CID 14648212
2-(2-Methylpropanoyloxy)ethyl 2-methylpropanoate
CID 244288
Butoxyacetic acid ethyl ester
CID 14419651

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-(2-methylpropyl) oxalate?
The IUPAC name of 1-O-butyl 2-O-(2-methylpropyl) oxalate (CID 6420677) is 1-O-butyl 2-O-(2-methylpropyl) oxalate.
What is the SMILES notation for 1-O-butyl 2-O-(2-methylpropyl) oxalate?
The canonical SMILES for 1-O-butyl 2-O-(2-methylpropyl) oxalate is CCCCOC(=O)C(=O)OCC(C)C.
What is the InChIKey of 1-O-butyl 2-O-(2-methylpropyl) oxalate?
The InChIKey is YYVHZJGLAAWCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-5-6-13-9(11)10(12)14-7-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of 1-O-butyl 2-O-(2-methylpropyl) oxalate?
1-O-butyl 2-O-(2-methylpropyl) oxalate has a molecular weight of 202.25 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-(2-methylpropyl) oxalate is sourced from PubChem (CID 6420677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).