butan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate

C96H170O36 — CID 159481590

IUPACbutan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate
SMILESCC(=O)OC(C)(C)C(=O)OC1CCC1.CC(=O)OC(C)(C)C(=O)OC1CCCC1.CC(=O)OC(C)(C)C(=O)OCC(C)C.CC(=O)OC(C)(C)C(=O)OCCC(C)C.CCC(C)COC(=O)C(C)(C)OC(C)=O.CCC(C)OC(=O)C(C)(C)OC(C)=O.CCCCCCOC(=O)C(C)(C)OC(C)=O.CCCCCOC(=O)C(C)(C)OC(C)=O.CCCCOC(=O)C(C)(C)OC(C)=O
InChIInChI=1S/C12H22O4.C11H18O4.3C11H20O4.C10H16O4.3C10H18O4/c1-5-6-7-8-9-15-11(14)12(3,4)16-10(2)13;1-8(12)15-11(2,3)10(13)14-9-6-4-5-7-9;1-8(2)6-7-14-10(13)11(4,5)15-9(3)12;1-6-8(2)7-14-10(13)11(4,5)15-9(3)12;1-5-6-7-8-14-10(13)11(3,4)15-9(2)12;1-7(11)14-10(2,3)9(12)13-8-5-4-6-8;1-7(2)6-13-9(12)10(4,5)14-8(3)11;1-6-7(2)13-9(12)10(4,5)14-8(3)11;1-5-6-7-13-9(12)10(3,4)14-8(2)11/h5-9H2,1-4H3;9H,4-7H2,1-3H3;2*8H,6-7H2,1-5H3;5-8H2,1-4H3;8H,4-6H2,1-3H3;2*7H,6H2,1-5H3;5-7H2,1-4H3
InChIKeyLXBMIICGPDSFCQ-UHFFFAOYSA-N
MW1900.38 g/mol
LogP16.45
Rot. Bonds42

About butan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate

butan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate (PubChem CID 159481590) has the molecular formula C96H170O36 and a molecular weight of 1900.38 g/mol. Its IUPAC name is butan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate.

Molecular Properties

Compound Namebutan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate
PubChem CID159481590
Molecular FormulaC96H170O36
Molecular Weight1900.38 g/mol
Exact Mass1899.15
IUPAC Namebutan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate
SMILESCC(=O)OC(C)(C)C(=O)OC1CCC1.CC(=O)OC(C)(C)C(=O)OC1CCCC1.CC(=O)OC(C)(C)C(=O)OCC(C)C.CC(=O)OC(C)(C)C(=O)OCCC(C)C.CCC(C)COC(=O)C(C)(C)OC(C)=O.CCC(C)OC(=O)C(C)(C)OC(C)=O.CCCCCCOC(=O)C(C)(C)OC(C)=O.CCCCCOC(=O)C(C)(C)OC(C)=O.CCCCOC(=O)C(C)(C)OC(C)=O
InChIInChI=1S/C12H22O4.C11H18O4.3C11H20O4.C10H16O4.3C10H18O4/c1-5-6-7-8-9-15-11(14)12(3,4)16-10(2)13;1-8(12)15-11(2,3)10(13)14-9-6-4-5-7-9;1-8(2)6-7-14-10(13)11(4,5)15-9(3)12;1-6-8(2)7-14-10(13)11(4,5)15-9(3)12;1-5-6-7-8-14-10(13)11(3,4)15-9(2)12;1-7(11)14-10(2,3)9(12)13-8-5-4-6-8;1-7(2)6-13-9(12)10(4,5)14-8(3)11;1-6-7(2)13-9(12)10(4,5)14-8(3)11;1-5-6-7-13-9(12)10(3,4)14-8(2)11/h5-9H2,1-4H3;9H,4-7H2,1-3H3;2*8H,6-7H2,1-5H3;5-8H2,1-4H3;8H,4-6H2,1-3H3;2*7H,6H2,1-5H3;5-7H2,1-4H3
InChIKeyLXBMIICGPDSFCQ-UHFFFAOYSA-N
XLogP16.45
TPSA473.40 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds42
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001900.38
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate?
The IUPAC name of butan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate (CID 159481590) is butan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate.
What is the SMILES notation for butan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate?
The canonical SMILES for butan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate is CC(=O)OC(C)(C)C(=O)OC1CCC1.CC(=O)OC(C)(C)C(=O)OC1CCCC1.CC(=O)OC(C)(C)C(=O)OCC(C)C.CC(=O)OC(C)(C)C(=O)OCCC(C)C.CCC(C)COC(=O)C(C)(C)OC(C)=O.CCC(C)OC(=O)C(C)(C)OC(C)=O.CCCCCCOC(=O)C(C)(C)OC(C)=O.CCCCCOC(=O)C(C)(C)OC(C)=O.CCCCOC(=O)C(C)(C)OC(C)=O.
What is the InChIKey of butan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate?
The InChIKey is LXBMIICGPDSFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.C11H18O4.3C11H20O4.C10H16O4.3C10H18O4/c1-5-6-7-8-9-15-11(14)12(3,4)16-10(2)13;1-8(12)15-11(2,3)10(13)14-9-6-4-5-7-9;1-8(2)6-7-14-10(13)11(4,5)15-9(3)12;1-6-8(2)7-14-10(13)11(4,5)15-9(3)12;1-5-6-7-8-14-10(13)11(3,4)15-9(2)12;1-7(11)14-10(2,3)9(12)13-8-5-4-6-8;1-7(2)6-13-9(12)10(4,5)14-8(3)11;1-6-7(2)13-9(12)10(4,5)14-8(3)11;1-5-6-7-13-9(12)10(3,4)14-8(2)11/h5-9H2,1-4H3;9H,4-7H2,1-3H3;2*8H,6-7H2,1-5H3;5-8H2,1-4H3;8H,4-6H2,1-3H3;2*7H,6H2,1-5H3;5-7H2,1-4H3.
What are the key properties of butan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate?
butan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate has a molecular weight of 1900.38 g/mol, XLogP of 16.45, 42 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-acetyloxy-2-methylpropanoate;butyl 2-acetyloxy-2-methylpropanoate;cyclobutyl 2-acetyloxy-2-methylpropanoate;cyclopentyl 2-acetyloxy-2-methylpropanoate;hexyl 2-acetyloxy-2-methylpropanoate;2-methylbutyl 2-acetyloxy-2-methylpropanoate;3-methylbutyl 2-acetyloxy-2-methylpropanoate;2-methylpropyl 2-acetyloxy-2-methylpropanoate;pentyl 2-acetyloxy-2-methylpropanoate is sourced from PubChem (CID 159481590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).