2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane

C20H32O4 — CID 134288132

IUPAC2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane
SMILESC=C(/C=C\C=C(/C)OCC1CO1)OC(CC1CO1)CC(C)(C)CC
InChIInChI=1S/C20H32O4/c1-6-20(4,5)11-17(10-18-12-22-18)24-16(3)9-7-8-15(2)21-13-19-14-23-19/h7-9,17-19H,3,6,10-14H2,1-2,4-5H3/b9-7-,15-8+
InChIKeyPUAJKUSABWTMBI-CXVZIJRBSA-N
MW336.47 g/mol
LogP4.38
Rot. Bonds12

About 2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane

2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane (PubChem CID 134288132) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane
PubChem CID134288132
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane
SMILESC=C(/C=C\C=C(/C)OCC1CO1)OC(CC1CO1)CC(C)(C)CC
InChIInChI=1S/C20H32O4/c1-6-20(4,5)11-17(10-18-12-22-18)24-16(3)9-7-8-15(2)21-13-19-14-23-19/h7-9,17-19H,3,6,10-14H2,1-2,4-5H3/b9-7-,15-8+
InChIKeyPUAJKUSABWTMBI-CXVZIJRBSA-N
XLogP4.38
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane (CID 134288132) is 2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane is C=C(/C=C\C=C(/C)OCC1CO1)OC(CC1CO1)CC(C)(C)CC.
What is the InChIKey of 2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane?
The InChIKey is PUAJKUSABWTMBI-CXVZIJRBSA-N. The full InChI is InChI=1S/C20H32O4/c1-6-20(4,5)11-17(10-18-12-22-18)24-16(3)9-7-8-15(2)21-13-19-14-23-19/h7-9,17-19H,3,6,10-14H2,1-2,4-5H3/b9-7-,15-8+.
What are the key properties of 2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane?
2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane has a molecular weight of 336.47 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4Z)-6-[4,4-dimethyl-1-(oxiran-2-yl)hexan-2-yl]oxyhepta-2,4,6-trien-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 134288132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).