octyl 2-(oxiran-2-yl)prop-2-enoate

C13H22O3 — CID 175008285

IUPACoctyl 2-(oxiran-2-yl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCC)C1CO1
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-15-13(14)11(2)12-10-16-12/h12H,2-10H2,1H3
InChIKeyRULOZEGANLEIQV-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.85
Rot. Bonds9

About octyl 2-(oxiran-2-yl)prop-2-enoate

octyl 2-(oxiran-2-yl)prop-2-enoate (PubChem CID 175008285) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is octyl 2-(oxiran-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameoctyl 2-(oxiran-2-yl)prop-2-enoate
PubChem CID175008285
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameoctyl 2-(oxiran-2-yl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCC)C1CO1
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-15-13(14)11(2)12-10-16-12/h12H,2-10H2,1H3
InChIKeyRULOZEGANLEIQV-UHFFFAOYSA-N
XLogP2.85
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of octyl 2-(oxiran-2-yl)prop-2-enoate?
The IUPAC name of octyl 2-(oxiran-2-yl)prop-2-enoate (CID 175008285) is octyl 2-(oxiran-2-yl)prop-2-enoate.
What is the SMILES notation for octyl 2-(oxiran-2-yl)prop-2-enoate?
The canonical SMILES for octyl 2-(oxiran-2-yl)prop-2-enoate is C=C(C(=O)OCCCCCCCC)C1CO1.
What is the InChIKey of octyl 2-(oxiran-2-yl)prop-2-enoate?
The InChIKey is RULOZEGANLEIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-7-8-9-15-13(14)11(2)12-10-16-12/h12H,2-10H2,1H3.
What are the key properties of octyl 2-(oxiran-2-yl)prop-2-enoate?
octyl 2-(oxiran-2-yl)prop-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(oxiran-2-yl)prop-2-enoate is sourced from PubChem (CID 175008285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).