butyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate

C14H22O6 — CID 88513058

IUPACbutyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate
SMILESC=C(C(=O)OCCO)C1CO1.C=CC(=O)OCCCC
InChIInChI=1S/C7H10O4.C7H12O2/c1-5(6-4-11-6)7(9)10-3-2-8;1-3-5-6-9-7(8)4-2/h6,8H,1-4H2;4H,2-3,5-6H2,1H3
InChIKeyOPWDVZCQKYMZFI-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.99
Rot. Bonds8

About butyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate

butyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate (PubChem CID 88513058) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is butyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate
PubChem CID88513058
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namebutyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate
SMILESC=C(C(=O)OCCO)C1CO1.C=CC(=O)OCCCC
InChIInChI=1S/C7H10O4.C7H12O2/c1-5(6-4-11-6)7(9)10-3-2-8;1-3-5-6-9-7(8)4-2/h6,8H,1-4H2;4H,2-3,5-6H2,1H3
InChIKeyOPWDVZCQKYMZFI-UHFFFAOYSA-N
XLogP0.99
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 butyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate?
The IUPAC name of butyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate (CID 88513058) is butyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate is C=C(C(=O)OCCO)C1CO1.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate?
The InChIKey is OPWDVZCQKYMZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4.C7H12O2/c1-5(6-4-11-6)7(9)10-3-2-8;1-3-5-6-9-7(8)4-2/h6,8H,1-4H2;4H,2-3,5-6H2,1H3.
What are the key properties of butyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate?
butyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate has a molecular weight of 286.32 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;2-hydroxyethyl 2-(oxiran-2-yl)prop-2-enoate is sourced from PubChem (CID 88513058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).