2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane

C15H18O5 — CID 174295370

IUPAC2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.C=Cc1ccccc1C(=O)O
InChIInChI=1S/C9H8O2.C6H10O3/c1-2-7-5-3-4-6-8(7)9(10)11;1(5-3-8-5)7-2-6-4-9-6/h2-6H,1H2,(H,10,11);5-6H,1-4H2
InChIKeyJMNNFVHTAVZCSO-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.83
Rot. Bonds6

About 2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane

2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 174295370) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Name2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID174295370
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.C=Cc1ccccc1C(=O)O
InChIInChI=1S/C9H8O2.C6H10O3/c1-2-7-5-3-4-6-8(7)9(10)11;1(5-3-8-5)7-2-6-4-9-6/h2-6H,1H2,(H,10,11);5-6H,1-4H2
InChIKeyJMNNFVHTAVZCSO-UHFFFAOYSA-N
XLogP1.83
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174925184
calcium;2-ethenylbenzoic acid;hydride
CID 174462542
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CID 158841861
2-(prop-2-enoxymethyl)oxirane;styrene
CID 21400005
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CID 87233413
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2-(prop-2-enoxymethyl)oxirane;toluene
CID 174817749
1,2-bis(ethenyl)benzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;propa-1,2-diene
CID 174901065
2-ethenylbenzoic acid;prop-1-en-2-ylbenzene
CID 174866821
2-(oxiran-2-ylmethoxy)ethyl benzoate
CID 13013250
2-(oxiran-2-ylmethoxymethyl)oxirane;2-prop-2-enylphenol
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CID 158083266

Frequently Asked Questions

What is the IUPAC name of 2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of 2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 174295370) is 2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for 2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for 2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.C=Cc1ccccc1C(=O)O.
What is the InChIKey of 2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is JMNNFVHTAVZCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C6H10O3/c1-2-7-5-3-4-6-8(7)9(10)11;1(5-3-8-5)7-2-6-4-9-6/h2-6H,1H2,(H,10,11);5-6H,1-4H2.
What are the key properties of 2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane?
2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 278.30 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylbenzoic acid;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 174295370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).