(1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate

C20H40O3 — CID 138498280

IUPAC(1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate
SMILESCCC(C)OCCC(C)(CC)OC(=O)C(CC(C)C)C(C)(C)C
InChIInChI=1S/C20H40O3/c1-10-16(5)22-13-12-20(9,11-2)23-18(21)17(14-15(3)4)19(6,7)8/h15-17H,10-14H2,1-9H3
InChIKeyYTSRGEROZCEVDQ-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.61
Rot. Bonds10

About (1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate

(1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate (PubChem CID 138498280) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is (1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate.

Molecular Properties

Compound Name(1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate
PubChem CID138498280
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name(1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate
SMILESCCC(C)OCCC(C)(CC)OC(=O)C(CC(C)C)C(C)(C)C
InChIInChI=1S/C20H40O3/c1-10-16(5)22-13-12-20(9,11-2)23-18(21)17(14-15(3)4)19(6,7)8/h15-17H,10-14H2,1-9H3
InChIKeyYTSRGEROZCEVDQ-UHFFFAOYSA-N
XLogP5.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate?
The IUPAC name of (1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate (CID 138498280) is (1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate.
What is the SMILES notation for (1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate?
The canonical SMILES for (1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate is CCC(C)OCCC(C)(CC)OC(=O)C(CC(C)C)C(C)(C)C.
What is the InChIKey of (1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate?
The InChIKey is YTSRGEROZCEVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-10-16(5)22-13-12-20(9,11-2)23-18(21)17(14-15(3)4)19(6,7)8/h15-17H,10-14H2,1-9H3.
What are the key properties of (1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate?
(1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate has a molecular weight of 328.54 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate is sourced from PubChem (CID 138498280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).