2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate

C15H22O6 — CID 158801899

IUPAC2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate
SMILESC=CC(=O)OCC1CO1.CCCC(=CCC1CO1)C(=O)O
InChIInChI=1S/C9H14O3.C6H8O3/c1-2-3-7(9(10)11)4-5-8-6-12-8;1-2-6(7)9-4-5-3-8-5/h4,8H,2-3,5-6H2,1H3,(H,10,11);2,5H,1,3-4H2
InChIKeyITPADZHYWWUJBU-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.70
Rot. Bonds8

About 2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate

2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate (PubChem CID 158801899) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate
PubChem CID158801899
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate
SMILESC=CC(=O)OCC1CO1.CCCC(=CCC1CO1)C(=O)O
InChIInChI=1S/C9H14O3.C6H8O3/c1-2-3-7(9(10)11)4-5-8-6-12-8;1-2-6(7)9-4-5-3-8-5/h4,8H,2-3,5-6H2,1H3,(H,10,11);2,5H,1,3-4H2
InChIKeyITPADZHYWWUJBU-UHFFFAOYSA-N
XLogP1.70
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
(Z)-but-2-enedioic acid;oxiran-2-ylmethyl prop-2-enoate
CID 174820193
2-ethyl-4-(oxiran-2-yl)but-2-enoic acid
CID 90914054
oxiran-2-ylmethyl prop-2-enoate;3-propyloxirene-2-carboxylic acid
CID 158651798
butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
CID 135308468
N-(hydroxymethyl)prop-2-enamide;oxiran-2-ylmethyl prop-2-enoate
CID 159926825
1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate
CID 157375556
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid
CID 87658267

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate?
The IUPAC name of 2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate (CID 158801899) is 2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate.
What is the SMILES notation for 2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate?
The canonical SMILES for 2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate is C=CC(=O)OCC1CO1.CCCC(=CCC1CO1)C(=O)O.
What is the InChIKey of 2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate?
The InChIKey is ITPADZHYWWUJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3.C6H8O3/c1-2-3-7(9(10)11)4-5-8-6-12-8;1-2-6(7)9-4-5-3-8-5/h4,8H,2-3,5-6H2,1H3,(H,10,11);2,5H,1,3-4H2.
What are the key properties of 2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate?
2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxiran-2-yl)ethylidene]pentanoic acid;oxiran-2-ylmethyl prop-2-enoate is sourced from PubChem (CID 158801899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).