2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane

C17H30O3 — CID 11033335

IUPAC2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane
SMILESCOCOCC1OC1(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H30O3/c1-14(2)8-6-9-15(3)10-7-11-17(4)16(20-17)12-19-13-18-5/h8,10,16H,6-7,9,11-13H2,1-5H3/b15-10+
InChIKeyDFYQZCDUXLEECH-XNTDXEJSSA-N
MW282.42 g/mol
LogP4.24
Rot. Bonds10

About 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane

2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane (PubChem CID 11033335) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane.

Molecular Properties

Compound Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane
PubChem CID11033335
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane
SMILESCOCOCC1OC1(C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H30O3/c1-14(2)8-6-9-15(3)10-7-11-17(4)16(20-17)12-19-13-18-5/h8,10,16H,6-7,9,11-13H2,1-5H3/b15-10+
InChIKeyDFYQZCDUXLEECH-XNTDXEJSSA-N
XLogP4.24
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane?
The IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane (CID 11033335) is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane.
What is the SMILES notation for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane?
The canonical SMILES for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane is COCOCC1OC1(C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane?
The InChIKey is DFYQZCDUXLEECH-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H30O3/c1-14(2)8-6-9-15(3)10-7-11-17(4)16(20-17)12-19-13-18-5/h8,10,16H,6-7,9,11-13H2,1-5H3/b15-10+.
What are the key properties of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane?
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane has a molecular weight of 282.42 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(methoxymethoxymethyl)-2-methyloxirane is sourced from PubChem (CID 11033335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).