3-(oxiran-2-yl)butyl 2-methylidenebutanoate

C11H18O3 — CID 141152809

IUPAC3-(oxiran-2-yl)butyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCC(C)C1CO1
InChIInChI=1S/C11H18O3/c1-4-8(2)11(12)13-6-5-9(3)10-7-14-10/h9-10H,2,4-7H2,1,3H3
InChIKeyZDUFFIXJZZNTKQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds6

About 3-(oxiran-2-yl)butyl 2-methylidenebutanoate

3-(oxiran-2-yl)butyl 2-methylidenebutanoate (PubChem CID 141152809) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-(oxiran-2-yl)butyl 2-methylidenebutanoate.

Molecular Properties

Compound Name3-(oxiran-2-yl)butyl 2-methylidenebutanoate
PubChem CID141152809
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-(oxiran-2-yl)butyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCC(C)C1CO1
InChIInChI=1S/C11H18O3/c1-4-8(2)11(12)13-6-5-9(3)10-7-14-10/h9-10H,2,4-7H2,1,3H3
InChIKeyZDUFFIXJZZNTKQ-UHFFFAOYSA-N
XLogP1.92
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(oxiran-2-yl)propoxy]propyl 2-methylprop-2-enoate
CID 141227819
2-(2-methylprop-2-enoyloxy)ethyl 2-methylidenebutanoate
CID 87287527
3-hydroxypropyl 2-methylidenebutanoate
CID 54326039
2-methylbutyl 2-methylidenebutanoate
CID 57090354
3-hydroxyhexyl 2-(chloromethyl)prop-2-enoate
CID 57064243
methyl 2-methylidene-4-(oxetan-2-yl)pentanoate
CID 175276046
3-methylbutyl 2-methylideneoctanoate
CID 174563366
7-(oxiran-2-yl)octanoic acid
CID 90805841
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methylidenebutanoate
CID 88500447
2-prop-2-enoyloxyethyl 2-methylidenebutanoate
CID 57033268
(2R)-2-[(2R)-1-methoxypropan-2-yl]oxirane
CID 123779064

Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-yl)butyl 2-methylidenebutanoate?
The IUPAC name of 3-(oxiran-2-yl)butyl 2-methylidenebutanoate (CID 141152809) is 3-(oxiran-2-yl)butyl 2-methylidenebutanoate.
What is the SMILES notation for 3-(oxiran-2-yl)butyl 2-methylidenebutanoate?
The canonical SMILES for 3-(oxiran-2-yl)butyl 2-methylidenebutanoate is C=C(CC)C(=O)OCCC(C)C1CO1.
What is the InChIKey of 3-(oxiran-2-yl)butyl 2-methylidenebutanoate?
The InChIKey is ZDUFFIXJZZNTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-8(2)11(12)13-6-5-9(3)10-7-14-10/h9-10H,2,4-7H2,1,3H3.
What are the key properties of 3-(oxiran-2-yl)butyl 2-methylidenebutanoate?
3-(oxiran-2-yl)butyl 2-methylidenebutanoate has a molecular weight of 198.26 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-yl)butyl 2-methylidenebutanoate is sourced from PubChem (CID 141152809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).