butyl 2-methylidene-4-(oxiran-2-yl)butanoate

C11H18O3 — CID 22572110

IUPACbutyl 2-methylidene-4-(oxiran-2-yl)butanoate
SMILESC=C(CCC1CO1)C(=O)OCCCC
InChIInChI=1S/C11H18O3/c1-3-4-7-13-11(12)9(2)5-6-10-8-14-10/h10H,2-8H2,1H3
InChIKeyUOQONVRFGOOVSR-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds7

About butyl 2-methylidene-4-(oxiran-2-yl)butanoate

butyl 2-methylidene-4-(oxiran-2-yl)butanoate (PubChem CID 22572110) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is butyl 2-methylidene-4-(oxiran-2-yl)butanoate.

Molecular Properties

Compound Namebutyl 2-methylidene-4-(oxiran-2-yl)butanoate
PubChem CID22572110
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namebutyl 2-methylidene-4-(oxiran-2-yl)butanoate
SMILESC=C(CCC1CO1)C(=O)OCCCC
InChIInChI=1S/C11H18O3/c1-3-4-7-13-11(12)9(2)5-6-10-8-14-10/h10H,2-8H2,1H3
InChIKeyUOQONVRFGOOVSR-UHFFFAOYSA-N
XLogP2.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-hydroxy-2-methylidenehexanoate
CID 85749067
2-[2-Methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate
CID 19362020
5-(2-Methylprop-2-enoyloxy)hexanoic acid
CID 21684390
4-(Oxiran-2-yl)butyl 2-methylprop-2-enoate
CID 21727129
Oxiran-2-ylmethyl 2-methylidenehexanoate
CID 22138139
Butyl 2-(oxiran-2-ylmethyl)prop-2-enoate
CID 22282761
5-Ethoxy-2-methylidenehexanoic acid
CID 23130135
2-(Oxiran-2-yl)ethyl 2-methylidenehexanoate
CID 23207478
Oxiran-2-ylmethyl 2-methylidene-4-(oxiran-2-yl)butanoate
CID 44520174
2-Methylidene-5-[2-methylidene-4-(oxiran-2-yl)butanoyl]oxypentanoic acid
CID 54027004
5-(4-Carboxy-2-methylidenebutanoyl)oxy-2-methylidenehexanoic acid
CID 54065938
Propyl 2-methylidene-4-(oxiran-2-yl)butanoate
CID 54119625

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The IUPAC name of butyl 2-methylidene-4-(oxiran-2-yl)butanoate (CID 22572110) is butyl 2-methylidene-4-(oxiran-2-yl)butanoate.
What is the SMILES notation for butyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The canonical SMILES for butyl 2-methylidene-4-(oxiran-2-yl)butanoate is C=C(CCC1CO1)C(=O)OCCCC.
What is the InChIKey of butyl 2-methylidene-4-(oxiran-2-yl)butanoate?
The InChIKey is UOQONVRFGOOVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-7-13-11(12)9(2)5-6-10-8-14-10/h10H,2-8H2,1H3.
What are the key properties of butyl 2-methylidene-4-(oxiran-2-yl)butanoate?
butyl 2-methylidene-4-(oxiran-2-yl)butanoate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylidene-4-(oxiran-2-yl)butanoate is sourced from PubChem (CID 22572110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).