2-(icosa-1,3,5-trienoxymethyl)oxirane

C23H40O2 — CID 175287179

IUPAC2-(icosa-1,3,5-trienoxymethyl)oxirane
SMILESCCCCCCCCCCCCCCC=CC=CC=COCC1CO1
InChIInChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-23-22-25-23/h15-20,23H,2-14,21-22H2,1H3
InChIKeyHLKRPIYCZGWDBN-UHFFFAOYSA-N
MW348.57 g/mol
LogP7.12
Rot. Bonds18

About 2-(icosa-1,3,5-trienoxymethyl)oxirane

2-(icosa-1,3,5-trienoxymethyl)oxirane (PubChem CID 175287179) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 2-(icosa-1,3,5-trienoxymethyl)oxirane.

Molecular Properties

Compound Name2-(icosa-1,3,5-trienoxymethyl)oxirane
PubChem CID175287179
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name2-(icosa-1,3,5-trienoxymethyl)oxirane
SMILESCCCCCCCCCCCCCCC=CC=CC=COCC1CO1
InChIInChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-23-22-25-23/h15-20,23H,2-14,21-22H2,1H3
InChIKeyHLKRPIYCZGWDBN-UHFFFAOYSA-N
XLogP7.12
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(oct-1-enoxymethyl)oxirane
CID 57286562
2-[[(E)-heptadec-1-enoxy]methyl]oxirane
CID 21225255
2-(8-methylnon-1-enoxymethyl)oxirane
CID 140713712
2-(pent-1-enoxymethyl)oxirane
CID 54343228
2-(pentadec-2-enoxymethyl)oxirane
CID 175115833
1-hexoxyocta-1,3-diene
CID 149151620
2-[[3-[(7E)-pentadeca-7,9-dienyl]cyclohexyl]oxymethyl]oxirane
CID 153467711
2-nonadec-10-enyloxirane
CID 54194145
(22E)-heptatetraconta-22,24-diene
CID 56629131
2-(oxiran-2-ylmethoxymethyl)oxirane;3-pentadeca-1,3-dienylphenol
CID 175327312
2-(oxiran-2-ylmethoxymethyl)oxirane;tetradecane
CID 87058991
2-[6-(oxiran-2-ylmethoxy)hex-1-enoxymethyl]oxirane
CID 57121799

Frequently Asked Questions

What is the IUPAC name of 2-(icosa-1,3,5-trienoxymethyl)oxirane?
The IUPAC name of 2-(icosa-1,3,5-trienoxymethyl)oxirane (CID 175287179) is 2-(icosa-1,3,5-trienoxymethyl)oxirane.
What is the SMILES notation for 2-(icosa-1,3,5-trienoxymethyl)oxirane?
The canonical SMILES for 2-(icosa-1,3,5-trienoxymethyl)oxirane is CCCCCCCCCCCCCCC=CC=CC=COCC1CO1.
What is the InChIKey of 2-(icosa-1,3,5-trienoxymethyl)oxirane?
The InChIKey is HLKRPIYCZGWDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-23-22-25-23/h15-20,23H,2-14,21-22H2,1H3.
What are the key properties of 2-(icosa-1,3,5-trienoxymethyl)oxirane?
2-(icosa-1,3,5-trienoxymethyl)oxirane has a molecular weight of 348.57 g/mol, XLogP of 7.12, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(icosa-1,3,5-trienoxymethyl)oxirane is sourced from PubChem (CID 175287179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).