ethyl 2-(4-methylpentoxy)pentanoate

C13H26O3 — CID 83037799

IUPACethyl 2-(4-methylpentoxy)pentanoate
SMILESCCCC(OCCCC(C)C)C(=O)OCC
InChIInChI=1S/C13H26O3/c1-5-8-12(13(14)15-6-2)16-10-7-9-11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyPGGVETYFLVJTNE-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.17
Rot. Bonds9

About ethyl 2-(4-methylpentoxy)pentanoate

ethyl 2-(4-methylpentoxy)pentanoate (PubChem CID 83037799) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is ethyl 2-(4-methylpentoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylpentoxy)pentanoate
PubChem CID83037799
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Nameethyl 2-(4-methylpentoxy)pentanoate
SMILESCCCC(OCCCC(C)C)C(=O)OCC
InChIInChI=1S/C13H26O3/c1-5-8-12(13(14)15-6-2)16-10-7-9-11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyPGGVETYFLVJTNE-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylpentoxy)pentanoate?
The IUPAC name of ethyl 2-(4-methylpentoxy)pentanoate (CID 83037799) is ethyl 2-(4-methylpentoxy)pentanoate.
What is the SMILES notation for ethyl 2-(4-methylpentoxy)pentanoate?
The canonical SMILES for ethyl 2-(4-methylpentoxy)pentanoate is CCCC(OCCCC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-(4-methylpentoxy)pentanoate?
The InChIKey is PGGVETYFLVJTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-5-8-12(13(14)15-6-2)16-10-7-9-11(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 2-(4-methylpentoxy)pentanoate?
ethyl 2-(4-methylpentoxy)pentanoate has a molecular weight of 230.35 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylpentoxy)pentanoate is sourced from PubChem (CID 83037799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).