[(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate

C14H22O2 — CID 131881186

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate
SMILESCC=CC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H22O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,7-8,10H,6,9,11H2,1-4H3/b7-5?,13-10+
InChIKeyMQTAGIYIVBMTBT-FIVSRANKSA-N
MW222.33 g/mol
LogP3.80
Rot. Bonds6

About [(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate

[(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate (PubChem CID 131881186) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate
PubChem CID131881186
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate
SMILESCC=CC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H22O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,7-8,10H,6,9,11H2,1-4H3/b7-5?,13-10+
InChIKeyMQTAGIYIVBMTBT-FIVSRANKSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate (CID 131881186) is [(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate is CC=CC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate?
The InChIKey is MQTAGIYIVBMTBT-FIVSRANKSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,7-8,10H,6,9,11H2,1-4H3/b7-5?,13-10+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate has a molecular weight of 222.33 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] but-2-enoate is sourced from PubChem (CID 131881186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).