methyl (E)-5,7,7-trimethyloct-4-enoate

C12H22O2 — CID 18637914

IUPACmethyl (E)-5,7,7-trimethyloct-4-enoate
SMILESCOC(=O)CC/C=C(\C)CC(C)(C)C
InChIInChI=1S/C12H22O2/c1-10(9-12(2,3)4)7-6-8-11(13)14-5/h7H,6,8-9H2,1-5H3/b10-7+
InChIKeyFVNGEZSNOZOKDW-JXMROGBWSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds4

About methyl (E)-5,7,7-trimethyloct-4-enoate

methyl (E)-5,7,7-trimethyloct-4-enoate (PubChem CID 18637914) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is methyl (E)-5,7,7-trimethyloct-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5,7,7-trimethyloct-4-enoate
PubChem CID18637914
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namemethyl (E)-5,7,7-trimethyloct-4-enoate
SMILESCOC(=O)CC/C=C(\C)CC(C)(C)C
InChIInChI=1S/C12H22O2/c1-10(9-12(2,3)4)7-6-8-11(13)14-5/h7H,6,8-9H2,1-5H3/b10-7+
InChIKeyFVNGEZSNOZOKDW-JXMROGBWSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl (E)-5,7,7-trimethyloct-4-enoate?
The IUPAC name of methyl (E)-5,7,7-trimethyloct-4-enoate (CID 18637914) is methyl (E)-5,7,7-trimethyloct-4-enoate.
What is the SMILES notation for methyl (E)-5,7,7-trimethyloct-4-enoate?
The canonical SMILES for methyl (E)-5,7,7-trimethyloct-4-enoate is COC(=O)CC/C=C(\C)CC(C)(C)C.
What is the InChIKey of methyl (E)-5,7,7-trimethyloct-4-enoate?
The InChIKey is FVNGEZSNOZOKDW-JXMROGBWSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(9-12(2,3)4)7-6-8-11(13)14-5/h7H,6,8-9H2,1-5H3/b10-7+.
What are the key properties of methyl (E)-5,7,7-trimethyloct-4-enoate?
methyl (E)-5,7,7-trimethyloct-4-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5,7,7-trimethyloct-4-enoate is sourced from PubChem (CID 18637914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).