ethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate

C20H38O5 — CID 160616980

IUPACethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate
SMILESCCCC(C)C(=O)OCC.CCCCCC1COCCC1OC(C)=O
InChIInChI=1S/C12H22O3.C8H16O2/c1-3-4-5-6-11-9-14-8-7-12(11)15-10(2)13;1-4-6-7(3)8(9)10-5-2/h11-12H,3-9H2,1-2H3;7H,4-6H2,1-3H3
InChIKeyRGFJOPWYXFOQKA-UHFFFAOYSA-N
MW358.52 g/mol
LogP4.52
Rot. Bonds9

About ethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate

ethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate (PubChem CID 160616980) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is ethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate.

Molecular Properties

Compound Nameethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate
PubChem CID160616980
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Nameethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate
SMILESCCCC(C)C(=O)OCC.CCCCCC1COCCC1OC(C)=O
InChIInChI=1S/C12H22O3.C8H16O2/c1-3-4-5-6-11-9-14-8-7-12(11)15-10(2)13;1-4-6-7(3)8(9)10-5-2/h11-12H,3-9H2,1-2H3;7H,4-6H2,1-3H3
InChIKeyRGFJOPWYXFOQKA-UHFFFAOYSA-N
XLogP4.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylpentanoate;(3-pentyloxan-4-yl) acetate?
The IUPAC name of ethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate (CID 160616980) is ethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate.
What is the SMILES notation for ethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate?
The canonical SMILES for ethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate is CCCC(C)C(=O)OCC.CCCCCC1COCCC1OC(C)=O.
What is the InChIKey of ethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate?
The InChIKey is RGFJOPWYXFOQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C8H16O2/c1-3-4-5-6-11-9-14-8-7-12(11)15-10(2)13;1-4-6-7(3)8(9)10-5-2/h11-12H,3-9H2,1-2H3;7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate?
ethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate has a molecular weight of 358.52 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylpentanoate;(3-pentyloxan-4-yl) acetate is sourced from PubChem (CID 160616980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).