3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate

C15H26O2 — CID 6435040

IUPAC3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)OCCC(C)C
InChIInChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)11-15(16)17-10-9-13(3)4/h7,11,13H,6,8-10H2,1-5H3/b14-11+
InChIKeyUYYJNVGFCCTXSK-SDNWHVSQSA-N
MW238.37 g/mol
LogP4.27
Rot. Bonds7

About 3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate

3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate (PubChem CID 6435040) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Name3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate
PubChem CID6435040
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)OCCC(C)C
InChIInChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)11-15(16)17-10-9-13(3)4/h7,11,13H,6,8-10H2,1-5H3/b14-11+
InChIKeyUYYJNVGFCCTXSK-SDNWHVSQSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.27
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 3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of 3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate (CID 6435040) is 3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for 3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for 3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate is CC(C)=CCC/C(C)=C/C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is UYYJNVGFCCTXSK-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)11-15(16)17-10-9-13(3)4/h7,11,13H,6,8-10H2,1-5H3/b14-11+.
What are the key properties of 3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate?
3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 238.37 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 6435040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).