2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid

C11H18O4 — CID 18516483

IUPAC2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
SMILESC=CCC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H18O4/c1-5-6-8(10(13)14)7-9(12)15-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,13,14)
InChIKeyMXLXDVMSMPOZAL-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.00
Rot. Bonds5

About 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid

2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid (PubChem CID 18516483) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
PubChem CID18516483
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
SMILESC=CCC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H18O4/c1-5-6-8(10(13)14)7-9(12)15-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,13,14)
InChIKeyMXLXDVMSMPOZAL-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid (CID 18516483) is 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid is C=CCC(CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid?
The InChIKey is MXLXDVMSMPOZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-6-8(10(13)14)7-9(12)15-11(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,13,14).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid?
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid is sourced from PubChem (CID 18516483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).