3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane

C20H34O3 — CID 19909310

IUPAC3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane
SMILESC=CC(C)(CCC1OC1(C)C)OC(C)(C=C)CCC1OC1(C)C
InChIInChI=1S/C20H34O3/c1-9-19(7,13-11-15-17(3,4)21-15)23-20(8,10-2)14-12-16-18(5,6)22-16/h9-10,15-16H,1-2,11-14H2,3-8H3
InChIKeyQRDDMOJPFZEOOH-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.81
Rot. Bonds10

About 3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane

3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane (PubChem CID 19909310) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane
PubChem CID19909310
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane
SMILESC=CC(C)(CCC1OC1(C)C)OC(C)(C=C)CCC1OC1(C)C
InChIInChI=1S/C20H34O3/c1-9-19(7,13-11-15-17(3,4)21-15)23-20(8,10-2)14-12-16-18(5,6)22-16/h9-10,15-16H,1-2,11-14H2,3-8H3
InChIKeyQRDDMOJPFZEOOH-UHFFFAOYSA-N
XLogP4.81
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane (CID 19909310) is 3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane is C=CC(C)(CCC1OC1(C)C)OC(C)(C=C)CCC1OC1(C)C.
What is the InChIKey of 3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane?
The InChIKey is QRDDMOJPFZEOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-9-19(7,13-11-15-17(3,4)21-15)23-20(8,10-2)14-12-16-18(5,6)22-16/h9-10,15-16H,1-2,11-14H2,3-8H3.
What are the key properties of 3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane?
3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane has a molecular weight of 322.49 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-yl]oxy-3-methylpent-4-enyl]-2,2-dimethyloxirane is sourced from PubChem (CID 19909310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).