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

C15H26O2 — CID 6437450

IUPAC2-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCCC(C)COC(=O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C15H26O2/c1-6-13(4)11-17-15(16)10-14(5)9-7-8-12(2)3/h8,10,13H,6-7,9,11H2,1-5H3/b14-10+
InChIKeyDGOYPHRUQAIQOC-GXDHUFHOSA-N
MW238.37 g/mol
LogP4.27
Rot. Bonds7

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

2-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate (PubChem CID 6437450) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Name2-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate
PubChem CID6437450
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name2-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCCC(C)COC(=O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C15H26O2/c1-6-13(4)11-17-15(16)10-14(5)9-7-8-12(2)3/h8,10,13H,6-7,9,11H2,1-5H3/b14-10+
InChIKeyDGOYPHRUQAIQOC-GXDHUFHOSA-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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Related Compounds

Geranyl Acetate
CID 1549026
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Citronellyl tiglate
CID 6386037
Ethyl (E)-2-heptenoate
CID 5358363
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of 2-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate (CID 6437450) is 2-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for 2-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for 2-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate is CCC(C)COC(=O)/C=C(\C)CCC=C(C)C.
What is the InChIKey of 2-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is DGOYPHRUQAIQOC-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H26O2/c1-6-13(4)11-17-15(16)10-14(5)9-7-8-12(2)3/h8,10,13H,6-7,9,11H2,1-5H3/b14-10+.
What are the key properties of 2-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate?
2-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 2-methylbutyl (2E)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 6437450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).