[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate

C13H22O4 — CID 171736291

IUPAC[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate
SMILESC=C(C)CC(=O)OC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-9(2)8-10(14)16-13(6,7)11(15)17-12(3,4)5/h1,8H2,2-7H3
InChIKeyBPOMTRUGMHJHJK-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds4

About [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate

[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate (PubChem CID 171736291) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate.

Molecular Properties

Compound Name[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate
PubChem CID171736291
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate
SMILESC=C(C)CC(=O)OC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-9(2)8-10(14)16-13(6,7)11(15)17-12(3,4)5/h1,8H2,2-7H3
InChIKeyBPOMTRUGMHJHJK-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate
CID 171736281
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
tert-butyl 2-(aminomethoxycarbonyloxy)-2-methylpropanoate
CID 155065541
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
methyl 2-methyl-2-propanoyloxypropanoate
CID 54231226
tert-butyl 2-[2-[3-hydroxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate
CID 176618115
tert-butyl 2-[2-[3-acetyloxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate
CID 176618140
1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate
CID 11122076
tert-butyl (2S)-2-amino-5-methylhex-5-enoate
CID 155170397
1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate
CID 91491713
tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 20615533

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate?
The IUPAC name of [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate (CID 171736291) is [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate.
What is the SMILES notation for [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate?
The canonical SMILES for [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate is C=C(C)CC(=O)OC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate?
The InChIKey is BPOMTRUGMHJHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(2)8-10(14)16-13(6,7)11(15)17-12(3,4)5/h1,8H2,2-7H3.
What are the key properties of [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate?
[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate is sourced from PubChem (CID 171736291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).