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

C13H22O4 — CID 171736281

IUPAC[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate
SMILESCC=CCC(=O)OC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-7-8-9-10(14)16-13(5,6)11(15)17-12(2,3)4/h7-8H,9H2,1-6H3
InChIKeyGSHVIMPJTHZLPU-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds4

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

[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate (PubChem CID 171736281) 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] pent-3-enoate.

Molecular Properties

Compound Name[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate
PubChem CID171736281
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate
SMILESCC=CCC(=O)OC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-7-8-9-10(14)16-13(5,6)11(15)17-12(2,3)4/h7-8H,9H2,1-6H3
InChIKeyGSHVIMPJTHZLPU-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

tert-butyl hex-3-enoate
CID 147801366
tert-butyl hex-4-enoate
CID 86102608
[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate
CID 171736291
tert-butyl (E)-5-oxohex-3-enoate
CID 102126041
chloro pent-3-enoate
CID 174877154
tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate
CID 175330183
tert-butyl 2-(aminomethoxycarbonyloxy)-2-methylpropanoate
CID 155065541
ditert-butyl pentanedioate
CID 3016405
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
CID 134993700
tert-butyl 3-[(Z)-but-2-enyl]sulfanyl-3-methylbutanoate
CID 142239294
tert-butyl N-[(E)-but-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11777975
tert-butyl 4-methylpent-3-enoate
CID 71382991

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate?
The IUPAC name of [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate (CID 171736281) is [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate.
What is the SMILES notation for [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate?
The canonical SMILES for [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate is CC=CCC(=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] pent-3-enoate?
The InChIKey is GSHVIMPJTHZLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-7-8-9-10(14)16-13(5,6)11(15)17-12(2,3)4/h7-8H,9H2,1-6H3.
What are the key properties of [2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate?
[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-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] pent-3-enoate is sourced from PubChem (CID 171736281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).