4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate

C16H28O5 — CID 176644777

IUPAC4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate
SMILESCCCC/C=C\CCOCOCCCCOC(=O)C1CO1
InChIInChI=1S/C16H28O5/c1-2-3-4-5-6-7-10-18-14-19-11-8-9-12-20-16(17)15-13-21-15/h5-6,15H,2-4,7-14H2,1H3/b6-5-
InChIKeyBFWCJCDRXIZWPG-WAYWQWQTSA-N
MW300.39 g/mol
LogP2.84
Rot. Bonds14

About 4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate

4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate (PubChem CID 176644777) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate.

Molecular Properties

Compound Name4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate
PubChem CID176644777
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate
SMILESCCCC/C=C\CCOCOCCCCOC(=O)C1CO1
InChIInChI=1S/C16H28O5/c1-2-3-4-5-6-7-10-18-14-19-11-8-9-12-20-16(17)15-13-21-15/h5-6,15H,2-4,7-14H2,1H3/b6-5-
InChIKeyBFWCJCDRXIZWPG-WAYWQWQTSA-N
XLogP2.84
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-[[(Z)-hex-3-enoxy]methoxy]hexyl oxirane-2-carboxylate
CID 176644765

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate?
The IUPAC name of 4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate (CID 176644777) is 4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate.
What is the SMILES notation for 4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate?
The canonical SMILES for 4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate is CCCC/C=C\CCOCOCCCCOC(=O)C1CO1.
What is the InChIKey of 4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate?
The InChIKey is BFWCJCDRXIZWPG-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H28O5/c1-2-3-4-5-6-7-10-18-14-19-11-8-9-12-20-16(17)15-13-21-15/h5-6,15H,2-4,7-14H2,1H3/b6-5-.
What are the key properties of 4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate?
4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate has a molecular weight of 300.39 g/mol, XLogP of 2.84, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-oct-3-enoxy]methoxy]butyl oxirane-2-carboxylate is sourced from PubChem (CID 176644777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).