bis(4-methylpentyl) oxalate

C14H26O4 — CID 6420411

IUPACbis(4-methylpentyl) oxalate
SMILESCC(C)CCCOC(=O)C(=O)OCCCC(C)C
InChIInChI=1S/C14H26O4/c1-11(2)7-5-9-17-13(15)14(16)18-10-6-8-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyDTRJGDBMBSNVJZ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.95
Rot. Bonds8

About bis(4-methylpentyl) oxalate

bis(4-methylpentyl) oxalate (PubChem CID 6420411) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is bis(4-methylpentyl) oxalate.

Molecular Properties

Compound Namebis(4-methylpentyl) oxalate
PubChem CID6420411
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namebis(4-methylpentyl) oxalate
SMILESCC(C)CCCOC(=O)C(=O)OCCCC(C)C
InChIInChI=1S/C14H26O4/c1-11(2)7-5-9-17-13(15)14(16)18-10-6-8-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyDTRJGDBMBSNVJZ-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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

bis(14-methylpentadecyl) oxalate
CID 88541014
2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
CID 6420396
4-methylpentyl (Z)-2-hydroxybut-2-enoate
CID 174543688
4-methylpentyl carbonate
CID 19420106
bis(4-methylpentyl) heptadecanedioate
CID 87117081
bis(4,4-dihydroxybutyl) oxalate
CID 141373541
bis(8-methylnonyl) carbonate
CID 23302119
4-methylpentyl 16-methylheptadecanoate
CID 118937191
4-methylpentyl 2-amino-4-methylpentanoate
CID 61304078
16-methylheptadecyl carbamate
CID 175072884
14-methylpentadecyl carbamate
CID 175375850
6-methylheptyl acetate
CID 175958030

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentyl) oxalate?
The IUPAC name of bis(4-methylpentyl) oxalate (CID 6420411) is bis(4-methylpentyl) oxalate.
What is the SMILES notation for bis(4-methylpentyl) oxalate?
The canonical SMILES for bis(4-methylpentyl) oxalate is CC(C)CCCOC(=O)C(=O)OCCCC(C)C.
What is the InChIKey of bis(4-methylpentyl) oxalate?
The InChIKey is DTRJGDBMBSNVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-11(2)7-5-9-17-13(15)14(16)18-10-6-8-12(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of bis(4-methylpentyl) oxalate?
bis(4-methylpentyl) oxalate has a molecular weight of 258.36 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentyl) oxalate is sourced from PubChem (CID 6420411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).