2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane

C20H26O4 — CID 166890115

IUPAC2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
SMILESC=C(/C=C\C)CCc1ccc(OCC2CO2)cc1COCC1CO1
InChIInChI=1S/C20H26O4/c1-3-4-15(2)5-6-16-7-8-18(22-13-20-14-24-20)9-17(16)10-21-11-19-12-23-19/h3-4,7-9,19-20H,2,5-6,10-14H2,1H3/b4-3-
InChIKeyAJYMKQXLNSKGEH-ARJAWSKDSA-N
MW330.42 g/mol
LogP3.44
Rot. Bonds11

About 2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane

2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane (PubChem CID 166890115) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
PubChem CID166890115
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
SMILESC=C(/C=C\C)CCc1ccc(OCC2CO2)cc1COCC1CO1
InChIInChI=1S/C20H26O4/c1-3-4-15(2)5-6-16-7-8-18(22-13-20-14-24-20)9-17(16)10-21-11-19-12-23-19/h3-4,7-9,19-20H,2,5-6,10-14H2,1H3/b4-3-
InChIKeyAJYMKQXLNSKGEH-ARJAWSKDSA-N
XLogP3.44
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,4,5-tris(oxiran-2-ylmethoxymethyl)phenyl]methoxymethyl]oxirane
CID 139993716
2-[[4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 86030430
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
naphthalene-2,6-diol;2-[[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxymethyl]oxirane
CID 167603505
2-[[4-[3,5-bis[4-(oxiran-2-ylmethoxy)-2-propylphenyl]phenyl]-3-propylphenoxy]methyl]oxirane
CID 156762639
2-amino-5-(oxiran-2-ylmethoxy)phenol
CID 142227282
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
2-[[2,3-bis(oxiran-2-ylmethoxymethyl)-5-prop-1-en-2-ylphenyl]methoxymethyl]oxirane
CID 139830660
2-[2-(oxiran-2-yl)ethyl]-5-(oxiran-2-ylmethoxy)aniline
CID 174763555
4-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethyl)aniline
CID 87864519
2-[[4-[(4Z,6Z)-2,6-dimethyl-3-methylideneocta-4,6-dien-2-yl]phenoxy]methyl]oxirane
CID 144588993

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane (CID 166890115) is 2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane is C=C(/C=C\C)CCc1ccc(OCC2CO2)cc1COCC1CO1.
What is the InChIKey of 2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane?
The InChIKey is AJYMKQXLNSKGEH-ARJAWSKDSA-N. The full InChI is InChI=1S/C20H26O4/c1-3-4-15(2)5-6-16-7-8-18(22-13-20-14-24-20)9-17(16)10-21-11-19-12-23-19/h3-4,7-9,19-20H,2,5-6,10-14H2,1H3/b4-3-.
What are the key properties of 2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane?
2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane has a molecular weight of 330.42 g/mol, XLogP of 3.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-3-methylidenehex-4-enyl]-3-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 166890115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).