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

C11H20O4 — CID 6420703

IUPAC2-O-(2-methylpropyl) 1-O-pentyl oxalate
SMILESCCCCCOC(=O)C(=O)OCC(C)C
InChIInChI=1S/C11H20O4/c1-4-5-6-7-14-10(12)11(13)15-8-9(2)3/h9H,4-8H2,1-3H3
InChIKeyLDNMUCYNVULZDI-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.92
Rot. Bonds6

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

2-O-(2-methylpropyl) 1-O-pentyl oxalate (PubChem CID 6420703) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-O-(2-methylpropyl) 1-O-pentyl oxalate.

Molecular Properties

Compound Name2-O-(2-methylpropyl) 1-O-pentyl oxalate
PubChem CID6420703
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-O-(2-methylpropyl) 1-O-pentyl oxalate
SMILESCCCCCOC(=O)C(=O)OCC(C)C
InChIInChI=1S/C11H20O4/c1-4-5-6-7-14-10(12)11(13)15-8-9(2)3/h9H,4-8H2,1-3H3
InChIKeyLDNMUCYNVULZDI-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.92
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-octadecyl oxalate
CID 6420713
ditridecyl oxalate
CID 18377796
2-methylpropyl pentyl carbonate;propane
CID 159689865
ethanol;2-methylpropyl pentyl carbonate
CID 174542240
4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725313
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
bis(2-methylpropyl) (Z)-2,3-dipentylbut-2-enedioate
CID 22227592
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

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylpropyl) 1-O-pentyl oxalate?
The IUPAC name of 2-O-(2-methylpropyl) 1-O-pentyl oxalate (CID 6420703) is 2-O-(2-methylpropyl) 1-O-pentyl oxalate.
What is the SMILES notation for 2-O-(2-methylpropyl) 1-O-pentyl oxalate?
The canonical SMILES for 2-O-(2-methylpropyl) 1-O-pentyl oxalate is CCCCCOC(=O)C(=O)OCC(C)C.
What is the InChIKey of 2-O-(2-methylpropyl) 1-O-pentyl oxalate?
The InChIKey is LDNMUCYNVULZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-5-6-7-14-10(12)11(13)15-8-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 2-O-(2-methylpropyl) 1-O-pentyl oxalate?
2-O-(2-methylpropyl) 1-O-pentyl oxalate has a molecular weight of 216.28 g/mol, XLogP of 1.92, 6 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-pentyl oxalate is sourced from PubChem (CID 6420703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).