2-[[(E)-heptadec-1-enoxy]methyl]oxirane

C20H38O2 — CID 21225255

IUPAC2-[[(E)-heptadec-1-enoxy]methyl]oxirane
SMILESCCCCCCCCCCCCCCC/C=C/OCC1CO1
InChIInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-20-19-22-20/h16-17,20H,2-15,18-19H2,1H3/b17-16+
InChIKeyAGNNUOZNYGIKFR-WUKNDPDISA-N
MW310.52 g/mol
LogP6.40
Rot. Bonds17

About 2-[[(E)-heptadec-1-enoxy]methyl]oxirane

2-[[(E)-heptadec-1-enoxy]methyl]oxirane (PubChem CID 21225255) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 2-[[(E)-heptadec-1-enoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[(E)-heptadec-1-enoxy]methyl]oxirane
PubChem CID21225255
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name2-[[(E)-heptadec-1-enoxy]methyl]oxirane
SMILESCCCCCCCCCCCCCCC/C=C/OCC1CO1
InChIInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-20-19-22-20/h16-17,20H,2-15,18-19H2,1H3/b17-16+
InChIKeyAGNNUOZNYGIKFR-WUKNDPDISA-N
XLogP6.40
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.40
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(oct-1-enoxymethyl)oxirane
CID 57286562
2-(icosa-1,3,5-trienoxymethyl)oxirane
CID 175287179
2-(pent-1-enoxymethyl)oxirane
CID 54343228
2-(8-methylnon-1-enoxymethyl)oxirane
CID 140713712
2-[6-(oxiran-2-ylmethoxy)hex-1-enoxymethyl]oxirane
CID 57121799
2-(pentadec-2-enoxymethyl)oxirane
CID 175115833
1-butoxyheptadec-1-ene
CID 173032025
1-butoxynonadec-1-ene
CID 173032007
2-nonadec-10-enyloxirane
CID 54194145
1-ethoxytridec-1-ene
CID 173032013
1-ethoxyundec-1-ene
CID 71331710
2-(oxiran-2-ylmethoxymethyl)oxirane;tetradecane
CID 87058991

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-heptadec-1-enoxy]methyl]oxirane?
The IUPAC name of 2-[[(E)-heptadec-1-enoxy]methyl]oxirane (CID 21225255) is 2-[[(E)-heptadec-1-enoxy]methyl]oxirane.
What is the SMILES notation for 2-[[(E)-heptadec-1-enoxy]methyl]oxirane?
The canonical SMILES for 2-[[(E)-heptadec-1-enoxy]methyl]oxirane is CCCCCCCCCCCCCCC/C=C/OCC1CO1.
What is the InChIKey of 2-[[(E)-heptadec-1-enoxy]methyl]oxirane?
The InChIKey is AGNNUOZNYGIKFR-WUKNDPDISA-N. The full InChI is InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-20-19-22-20/h16-17,20H,2-15,18-19H2,1H3/b17-16+.
What are the key properties of 2-[[(E)-heptadec-1-enoxy]methyl]oxirane?
2-[[(E)-heptadec-1-enoxy]methyl]oxirane has a molecular weight of 310.52 g/mol, XLogP of 6.40, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-heptadec-1-enoxy]methyl]oxirane is sourced from PubChem (CID 21225255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).