2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane

C17H26O2 — CID 14050793

IUPAC2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane
SMILESCC(CCOCc1ccccc1)CCC1OC1(C)C
InChIInChI=1S/C17H26O2/c1-14(9-10-16-17(2,3)19-16)11-12-18-13-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3
InChIKeyZDVPFHHQTUNSHV-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.19
Rot. Bonds8

About 2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane

2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane (PubChem CID 14050793) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane
PubChem CID14050793
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane
SMILESCC(CCOCc1ccccc1)CCC1OC1(C)C
InChIInChI=1S/C17H26O2/c1-14(9-10-16-17(2,3)19-16)11-12-18-13-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3
InChIKeyZDVPFHHQTUNSHV-UHFFFAOYSA-N
XLogP4.19
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane?
The IUPAC name of 2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane (CID 14050793) is 2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane.
What is the SMILES notation for 2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane?
The canonical SMILES for 2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane is CC(CCOCc1ccccc1)CCC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane?
The InChIKey is ZDVPFHHQTUNSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-14(9-10-16-17(2,3)19-16)11-12-18-13-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane?
2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane has a molecular weight of 262.39 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-methyl-5-phenylmethoxypentyl)oxirane is sourced from PubChem (CID 14050793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).