2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane

C23H32O4 — CID 146245836

IUPAC2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane
SMILESC=C(/C=C\C(=C/C)C(C)(C)C(=C)/C=C\C(=C/C)OCC1CO1)OCC1CO1
InChIInChI=1S/C23H32O4/c1-7-19(11-10-18(4)24-13-21-15-26-21)23(5,6)17(3)9-12-20(8-2)25-14-22-16-27-22/h7-12,21-22H,3-4,13-16H2,1-2,5-6H3/b11-10-,12-9-,19-7+,20-8+
InChIKeyCKCYDTSWXMLUHN-KWCXYQAQSA-N
MW372.51 g/mol
LogP4.88
Rot. Bonds12

About 2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane

2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane (PubChem CID 146245836) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane
PubChem CID146245836
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane
SMILESC=C(/C=C\C(=C/C)C(C)(C)C(=C)/C=C\C(=C/C)OCC1CO1)OCC1CO1
InChIInChI=1S/C23H32O4/c1-7-19(11-10-18(4)24-13-21-15-26-21)23(5,6)17(3)9-12-20(8-2)25-14-22-16-27-22/h7-12,21-22H,3-4,13-16H2,1-2,5-6H3/b11-10-,12-9-,19-7+,20-8+
InChIKeyCKCYDTSWXMLUHN-KWCXYQAQSA-N
XLogP4.88
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane with MolForge

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Related Compounds

2-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]oxymethyl]oxirane
CID 89355809
2-(3,3-dimethylbut-1-en-2-yloxymethyl)oxirane
CID 157093919
ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane
CID 143407124
2-(3,3-dimethylpent-1-en-2-yloxymethyl)oxirane
CID 59422040
2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]oxirane
CID 89283730
2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane
CID 122500456
2-[[(1E,3Z)-5-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxy-1-ethenylhexa-1,3,5-trienoxy]methyl]oxirane
CID 134288144
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
2-[[4-[(4Z,6Z)-2,6-dimethyl-3-methylideneocta-4,6-dien-2-yl]phenoxy]methyl]oxirane
CID 144588993
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
2-methylprop-1-ene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87296159
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031

Frequently Asked Questions

What is the IUPAC name of 2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane?
The IUPAC name of 2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane (CID 146245836) is 2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane.
What is the SMILES notation for 2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane?
The canonical SMILES for 2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane is C=C(/C=C\C(=C/C)C(C)(C)C(=C)/C=C\C(=C/C)OCC1CO1)OCC1CO1.
What is the InChIKey of 2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane?
The InChIKey is CKCYDTSWXMLUHN-KWCXYQAQSA-N. The full InChI is InChI=1S/C23H32O4/c1-7-19(11-10-18(4)24-13-21-15-26-21)23(5,6)17(3)9-12-20(8-2)25-14-22-16-27-22/h7-12,21-22H,3-4,13-16H2,1-2,5-6H3/b11-10-,12-9-,19-7+,20-8+.
What are the key properties of 2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane?
2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane has a molecular weight of 372.51 g/mol, XLogP of 4.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E,2Z,6E,7Z)-1,6-di(ethylidene)-5,5-dimethyl-4-methylidene-9-(oxiran-2-ylmethoxy)deca-2,7,9-trienoxy]methyl]oxirane is sourced from PubChem (CID 146245836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).