butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate

C12H20O4 — CID 166141613

IUPACbutan-2-yl 2-but-2-enoyloxy-2-methylpropanoate
SMILESCC=CC(=O)OC(C)(C)C(=O)OC(C)CC
InChIInChI=1S/C12H20O4/c1-6-8-10(13)16-12(4,5)11(14)15-9(3)7-2/h6,8-9H,7H2,1-5H3
InChIKeyIIYLITRQLQZGJH-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds5

About butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate

butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate (PubChem CID 166141613) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate.

Molecular Properties

Compound Namebutan-2-yl 2-but-2-enoyloxy-2-methylpropanoate
PubChem CID166141613
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namebutan-2-yl 2-but-2-enoyloxy-2-methylpropanoate
SMILESCC=CC(=O)OC(C)(C)C(=O)OC(C)CC
InChIInChI=1S/C12H20O4/c1-6-8-10(13)16-12(4,5)11(14)15-9(3)7-2/h6,8-9H,7H2,1-5H3
InChIKeyIIYLITRQLQZGJH-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 2-butan-2-yloxycarbonyloxy-2-methylpropanoate
CID 166505189
3,3-dimethylhexan-2-yl (E)-but-2-enoate
CID 129033524
3-methylpentan-2-yl but-2-enoate
CID 86762558
dibutan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989360
1,1-dimethoxypropyl but-2-enoate
CID 173408111
1,1,1-trifluoropropan-2-yl but-2-enoate
CID 174544413
butan-2-yl 2-bromo-2,2-difluoroacetate
CID 87123357
1-but-2-enoyloxyethyl-diethyl-(2-hydroxypropyl)azanium bromide
CID 141499150
2,3,3-trimethylhexan-2-yl (E)-but-2-enoate
CID 155110000
(3-methyl-2-oxopentyl) (E)-but-2-enoate
CID 58048889
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
2-acetamido-2-butan-2-yloxycarbonyl-3-methylhept-5-enoic acid
CID 173234378

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate?
The IUPAC name of butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate (CID 166141613) is butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate.
What is the SMILES notation for butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate?
The canonical SMILES for butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate is CC=CC(=O)OC(C)(C)C(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate?
The InChIKey is IIYLITRQLQZGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-8-10(13)16-12(4,5)11(14)15-9(3)7-2/h6,8-9H,7H2,1-5H3.
What are the key properties of butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate?
butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate is sourced from PubChem (CID 166141613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).