ethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate

C16H30O3 — CID 12923297

IUPACethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate
SMILESCCOC(=O)C[C@@H](C)/C=C/C[C@@H](C)COC(C)(C)C
InChIInChI=1S/C16H30O3/c1-7-18-15(17)11-13(2)9-8-10-14(3)12-19-16(4,5)6/h8-9,13-14H,7,10-12H2,1-6H3/b9-8+/t13-,14+/m0/s1
InChIKeyZYYIIEGLFJPSJJ-NYCDYWJRSA-N
MW270.41 g/mol
LogP3.97
Rot. Bonds8

About ethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate

ethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate (PubChem CID 12923297) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is ethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate.

Molecular Properties

Compound Nameethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate
PubChem CID12923297
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nameethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate
SMILESCCOC(=O)C[C@@H](C)/C=C/C[C@@H](C)COC(C)(C)C
InChIInChI=1S/C16H30O3/c1-7-18-15(17)11-13(2)9-8-10-14(3)12-19-16(4,5)6/h8-9,13-14H,7,10-12H2,1-6H3/b9-8+/t13-,14+/m0/s1
InChIKeyZYYIIEGLFJPSJJ-NYCDYWJRSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate?
The IUPAC name of ethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate (CID 12923297) is ethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate.
What is the SMILES notation for ethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate?
The canonical SMILES for ethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate is CCOC(=O)C[C@@H](C)/C=C/C[C@@H](C)COC(C)(C)C.
What is the InChIKey of ethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate?
The InChIKey is ZYYIIEGLFJPSJJ-NYCDYWJRSA-N. The full InChI is InChI=1S/C16H30O3/c1-7-18-15(17)11-13(2)9-8-10-14(3)12-19-16(4,5)6/h8-9,13-14H,7,10-12H2,1-6H3/b9-8+/t13-,14+/m0/s1.
What are the key properties of ethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate?
ethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate has a molecular weight of 270.41 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3R,7R)-3,7-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-4-enoate is sourced from PubChem (CID 12923297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).