2-(oxiran-2-yl)ethyl 2-methylidenehexanoate

C11H18O3 — CID 23207478

IUPAC2-(oxiran-2-yl)ethyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCCC1CO1
InChIInChI=1S/C11H18O3/c1-3-4-5-9(2)11(12)13-7-6-10-8-14-10/h10H,2-8H2,1H3
InChIKeyCSLNTIPGRGPROQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds7

About 2-(oxiran-2-yl)ethyl 2-methylidenehexanoate

2-(oxiran-2-yl)ethyl 2-methylidenehexanoate (PubChem CID 23207478) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(oxiran-2-yl)ethyl 2-methylidenehexanoate.

Molecular Properties

Compound Name2-(oxiran-2-yl)ethyl 2-methylidenehexanoate
PubChem CID23207478
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(oxiran-2-yl)ethyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCCC1CO1
InChIInChI=1S/C11H18O3/c1-3-4-5-9(2)11(12)13-7-6-10-8-14-10/h10H,2-8H2,1H3
InChIKeyCSLNTIPGRGPROQ-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-yl)ethyl 2-methylidenehexanoate?
The IUPAC name of 2-(oxiran-2-yl)ethyl 2-methylidenehexanoate (CID 23207478) is 2-(oxiran-2-yl)ethyl 2-methylidenehexanoate.
What is the SMILES notation for 2-(oxiran-2-yl)ethyl 2-methylidenehexanoate?
The canonical SMILES for 2-(oxiran-2-yl)ethyl 2-methylidenehexanoate is C=C(CCCC)C(=O)OCCC1CO1.
What is the InChIKey of 2-(oxiran-2-yl)ethyl 2-methylidenehexanoate?
The InChIKey is CSLNTIPGRGPROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-5-9(2)11(12)13-7-6-10-8-14-10/h10H,2-8H2,1H3.
What are the key properties of 2-(oxiran-2-yl)ethyl 2-methylidenehexanoate?
2-(oxiran-2-yl)ethyl 2-methylidenehexanoate 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 2-(oxiran-2-yl)ethyl 2-methylidenehexanoate is sourced from PubChem (CID 23207478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).