2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane

C16H28O2 — CID 172834555

IUPAC2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane
SMILESCCC(CC)=C(CC)CC(CC1CO1)CC1CO1
InChIInChI=1S/C16H28O2/c1-4-13(5-2)14(6-3)7-12(8-15-10-17-15)9-16-11-18-16/h12,15-16H,4-11H2,1-3H3
InChIKeyVYZYIKLQXHWALB-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.10
Rot. Bonds9

About 2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane

2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane (PubChem CID 172834555) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane.

Molecular Properties

Compound Name2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane
PubChem CID172834555
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane
SMILESCCC(CC)=C(CC)CC(CC1CO1)CC1CO1
InChIInChI=1S/C16H28O2/c1-4-13(5-2)14(6-3)7-12(8-15-10-17-15)9-16-11-18-16/h12,15-16H,4-11H2,1-3H3
InChIKeyVYZYIKLQXHWALB-UHFFFAOYSA-N
XLogP4.10
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2,3-diethyl-2-(oxiran-2-ylmethyl)pent-3-enyl]oxirane
CID 57262572
2-[(E)-2-ethenyloct-5-enyl]-3-[3-(oxiran-2-yl)butyl]oxirane
CID 58891782
2-[2-(Oxiran-2-ylmethyl)pent-3-enyl]oxirane
CID 173066288

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane?
The IUPAC name of 2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane (CID 172834555) is 2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane.
What is the SMILES notation for 2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane?
The canonical SMILES for 2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane is CCC(CC)=C(CC)CC(CC1CO1)CC1CO1.
What is the InChIKey of 2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane?
The InChIKey is VYZYIKLQXHWALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-4-13(5-2)14(6-3)7-12(8-15-10-17-15)9-16-11-18-16/h12,15-16H,4-11H2,1-3H3.
What are the key properties of 2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane?
2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane has a molecular weight of 252.40 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-diethyl-2-(oxiran-2-ylmethyl)hept-4-enyl]oxirane is sourced from PubChem (CID 172834555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).