6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate

C13H22O3 — CID 22559425

IUPAC6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCC(C)C)C1CO1
InChIInChI=1S/C13H22O3/c1-10(2)7-5-4-6-8-15-13(14)11(3)12-9-16-12/h10,12H,3-9H2,1-2H3
InChIKeyHYGZZDCKLZRGRA-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds8

About 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate

6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate (PubChem CID 22559425) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate
PubChem CID22559425
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCC(C)C)C1CO1
InChIInChI=1S/C13H22O3/c1-10(2)7-5-4-6-8-15-13(14)11(3)12-9-16-12/h10,12H,3-9H2,1-2H3
InChIKeyHYGZZDCKLZRGRA-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate?
The IUPAC name of 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate (CID 22559425) is 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate.
What is the SMILES notation for 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate?
The canonical SMILES for 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate is C=C(C(=O)OCCCCCC(C)C)C1CO1.
What is the InChIKey of 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate?
The InChIKey is HYGZZDCKLZRGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)7-5-4-6-8-15-13(14)11(3)12-9-16-12/h10,12H,3-9H2,1-2H3.
What are the key properties of 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate?
6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-(oxiran-2-yl)prop-2-enoate is sourced from PubChem (CID 22559425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).