[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate

C13H20O2 — CID 91748889

IUPAC[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate
SMILESC=CC(/C=C(\C)COC(=O)CC)C(=C)C
InChIInChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3/b11-8+
InChIKeyUYACSVLHQPEITQ-DHZHZOJOSA-N
MW208.30 g/mol
LogP3.26
Rot. Bonds6

About [(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate

[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate (PubChem CID 91748889) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate.

Molecular Properties

Compound Name[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate
PubChem CID91748889
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate
SMILESC=CC(/C=C(\C)COC(=O)CC)C(=C)C
InChIInChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3/b11-8+
InChIKeyUYACSVLHQPEITQ-DHZHZOJOSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Geranyl Acetate
CID 1549026
Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
2-Hexenyl acetate, (2E)-
CID 2733294
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
trans-2-HEXENYL BUTYRATE
CID 5352461
2-Hexenyl propionate, (2E)-
CID 5352463
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Neryl isovalerate
CID 6429039

Frequently Asked Questions

What is the IUPAC name of [(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate?
The IUPAC name of [(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate (CID 91748889) is [(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate.
What is the SMILES notation for [(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate?
The canonical SMILES for [(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate is C=CC(/C=C(\C)COC(=O)CC)C(=C)C.
What is the InChIKey of [(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate?
The InChIKey is UYACSVLHQPEITQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3/b11-8+.
What are the key properties of [(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate?
[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate has a molecular weight of 208.30 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate is sourced from PubChem (CID 91748889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).