3-methylbutyl 3-prop-2-enoyloxypropanoate

C11H18O4 — CID 139802208

IUPAC3-methylbutyl 3-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OCCC(=O)OCCC(C)C
InChIInChI=1S/C11H18O4/c1-4-10(12)14-8-6-11(13)15-7-5-9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyBGGHGCIUZFKLAC-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds7

About 3-methylbutyl 3-prop-2-enoyloxypropanoate

3-methylbutyl 3-prop-2-enoyloxypropanoate (PubChem CID 139802208) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-methylbutyl 3-prop-2-enoyloxypropanoate.

Molecular Properties

Compound Name3-methylbutyl 3-prop-2-enoyloxypropanoate
PubChem CID139802208
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name3-methylbutyl 3-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OCCC(=O)OCCC(C)C
InChIInChI=1S/C11H18O4/c1-4-10(12)14-8-6-11(13)15-7-5-9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKeyBGGHGCIUZFKLAC-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-prop-2-enoyloxypropanoate?
The IUPAC name of 3-methylbutyl 3-prop-2-enoyloxypropanoate (CID 139802208) is 3-methylbutyl 3-prop-2-enoyloxypropanoate.
What is the SMILES notation for 3-methylbutyl 3-prop-2-enoyloxypropanoate?
The canonical SMILES for 3-methylbutyl 3-prop-2-enoyloxypropanoate is C=CC(=O)OCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 3-prop-2-enoyloxypropanoate?
The InChIKey is BGGHGCIUZFKLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-10(12)14-8-6-11(13)15-7-5-9(2)3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 3-methylbutyl 3-prop-2-enoyloxypropanoate?
3-methylbutyl 3-prop-2-enoyloxypropanoate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-prop-2-enoyloxypropanoate is sourced from PubChem (CID 139802208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).