2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane

C21H28O4 — CID 163487969

IUPAC2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane
SMILESC/C=C(\C=C/COCC1CO1)C(C)(C)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C21H28O4/c1-4-16(6-5-11-22-12-19-13-24-19)21(2,3)17-7-9-18(10-8-17)23-14-20-15-25-20/h4-10,19-20H,11-15H2,1-3H3/b6-5-,16-4+
InChIKeyCKEDXHOCTKFKQO-QRHXCOLQSA-N
MW344.45 g/mol
LogP3.66
Rot. Bonds10

About 2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane

2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane (PubChem CID 163487969) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane
PubChem CID163487969
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane
SMILESC/C=C(\C=C/COCC1CO1)C(C)(C)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C21H28O4/c1-4-16(6-5-11-22-12-19-13-24-19)21(2,3)17-7-9-18(10-8-17)23-14-20-15-25-20/h4-10,19-20H,11-15H2,1-3H3/b6-5-,16-4+
InChIKeyCKEDXHOCTKFKQO-QRHXCOLQSA-N
XLogP3.66
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 18780787
2-[[4-[(4Z,6Z)-2,6-dimethyl-3-methylideneocta-4,6-dien-2-yl]phenoxy]methyl]oxirane
CID 144588993
4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol
CID 88996492
2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627
(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
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 161041775
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methane
CID 158673985
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20685097
4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane
CID 162006543
2-[[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 59488995

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane (CID 163487969) is 2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane is C/C=C(\C=C/COCC1CO1)C(C)(C)c1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane?
The InChIKey is CKEDXHOCTKFKQO-QRHXCOLQSA-N. The full InChI is InChI=1S/C21H28O4/c1-4-16(6-5-11-22-12-19-13-24-19)21(2,3)17-7-9-18(10-8-17)23-14-20-15-25-20/h4-10,19-20H,11-15H2,1-3H3/b6-5-,16-4+.
What are the key properties of 2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane?
2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane has a molecular weight of 344.45 g/mol, XLogP of 3.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z,3E)-3-ethylidene-2-methyl-6-(oxiran-2-ylmethoxy)hex-4-en-2-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 163487969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).