2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane

C19H26O4 — CID 123366139

IUPAC2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane
SMILESCC=C(C=CCCC1=CCC(OCC2CO2)C=C1)OCC1CO1
InChIInChI=1S/C19H26O4/c1-2-16(20-11-18-13-22-18)6-4-3-5-15-7-9-17(10-8-15)21-12-19-14-23-19/h2,4,6-9,17-19H,3,5,10-14H2,1H3
InChIKeySKERWXXUGYQCDR-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.31
Rot. Bonds10

About 2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane

2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane (PubChem CID 123366139) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane.

Molecular Properties

Compound Name2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane
PubChem CID123366139
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane
SMILESCC=C(C=CCCC1=CCC(OCC2CO2)C=C1)OCC1CO1
InChIInChI=1S/C19H26O4/c1-2-16(20-11-18-13-22-18)6-4-3-5-15-7-9-17(10-8-15)21-12-19-14-23-19/h2,4,6-9,17-19H,3,5,10-14H2,1H3
InChIKeySKERWXXUGYQCDR-UHFFFAOYSA-N
XLogP3.31
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.31
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-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane?
The IUPAC name of 2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane (CID 123366139) is 2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane.
What is the SMILES notation for 2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane?
The canonical SMILES for 2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane is CC=C(C=CCCC1=CCC(OCC2CO2)C=C1)OCC1CO1.
What is the InChIKey of 2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane?
The InChIKey is SKERWXXUGYQCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-2-16(20-11-18-13-22-18)6-4-3-5-15-7-9-17(10-8-15)21-12-19-14-23-19/h2,4,6-9,17-19H,3,5,10-14H2,1H3.
What are the key properties of 2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane?
2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane has a molecular weight of 318.41 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(oxiran-2-ylmethoxy)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yloxymethyl]oxirane is sourced from PubChem (CID 123366139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).