(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

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

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Related Compounds

2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate
CID 155277269
2-[1-[4-[(2R)-butan-2-yl]oxybutan-2-yloxy]-3-methylpentan-3-yl]oxyethanol
CID 88920840
butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate
CID 161231899
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
(2-methyl-4-propan-2-yloxybutan-2-yl) 2-methyl-2-[[2-methyl-1-(3-methyl-1-propan-2-yloxypentan-3-yl)oxy-1-oxopropan-2-yl]diazenyl]propanoate
CID 123647197
2-propan-2-yloxyethyl 2-[4-[1-(2-butan-2-yloxyethoxy)-2-methyl-1-oxopropan-2-yl]oxybutoxy]-2-methylpropanoate
CID 123975433
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
(1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate
CID 118214446
2-propan-2-yloxyethyl 2-methyl-2-(3-methylpentan-3-yloxy)propanoate
CID 123797837
(4-butan-2-yloxy-2-phenylbutan-2-yl) hydrogen carbonate
CID 90300409
1-butan-2-yloxy-5-butoxy-5-methylheptane
CID 173302363
2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 170541221

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).