7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate

C13H22O3 — CID 175959895

IUPAC7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CCCCCC1CO1
InChIInChI=1S/C13H22O3/c1-10(2)13(14)16-11(3)7-5-4-6-8-12-9-15-12/h11-12H,1,4-9H2,2-3H3
InChIKeyWSRPZQIPXPXNHS-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds8

About 7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate

7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate (PubChem CID 175959895) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate
PubChem CID175959895
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CCCCCC1CO1
InChIInChI=1S/C13H22O3/c1-10(2)13(14)16-11(3)7-5-4-6-8-12-9-15-12/h11-12H,1,4-9H2,2-3H3
InChIKeyWSRPZQIPXPXNHS-UHFFFAOYSA-N
XLogP2.84
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
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 7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate (CID 175959895) is 7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CCCCCC1CO1.
What is the InChIKey of 7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate?
The InChIKey is WSRPZQIPXPXNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)13(14)16-11(3)7-5-4-6-8-12-9-15-12/h11-12H,1,4-9H2,2-3H3.
What are the key properties of 7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate?
7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxiran-2-yl)heptan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 175959895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).