butyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C19H30O7 — CID 6451704

IUPACbutyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=CC(=O)OCC.C=CC(=O)OCCCC
InChIInChI=1S/C7H10O3.C7H12O2.C5H8O2/c1-5(2)7(8)10-4-6-3-9-6;1-3-5-6-9-7(8)4-2;1-3-5(6)7-4-2/h6H,1,3-4H2,2H3;4H,2-3,5-6H2,1H3;3H,1,4H2,2H3
InChIKeyCKZDZSKKRODOAI-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.76
Rot. Bonds9

About butyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

butyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 6451704) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is butyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID6451704
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Namebutyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=CC(=O)OCC.C=CC(=O)OCCCC
InChIInChI=1S/C7H10O3.C7H12O2.C5H8O2/c1-5(2)7(8)10-4-6-3-9-6;1-3-5-6-9-7(8)4-2;1-3-5(6)7-4-2/h6H,1,3-4H2,2H3;4H,2-3,5-6H2,1H3;3H,1,4H2,2H3
InChIKeyCKZDZSKKRODOAI-UHFFFAOYSA-N
XLogP2.76
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of butyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 6451704) is butyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=CC(=O)OCC.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is CKZDZSKKRODOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C7H12O2.C5H8O2/c1-5(2)7(8)10-4-6-3-9-6;1-3-5-6-9-7(8)4-2;1-3-5(6)7-4-2/h6H,1,3-4H2,2H3;4H,2-3,5-6H2,1H3;3H,1,4H2,2H3.
What are the key properties of butyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
butyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 370.44 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;ethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 6451704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).