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

C12H18O2 — CID 91710264

IUPAC[(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate
SMILESC=C[C@@H](/C=C(\C)COC(C)=O)C(=C)C
InChIInChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7+/t12-/m0/s1
InChIKeyMYZPBDIATBBLPX-PMDBQALLSA-N
MW194.27 g/mol
LogP2.87
Rot. Bonds5

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

[(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate (PubChem CID 91710264) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate.

Molecular Properties

Compound Name[(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate
PubChem CID91710264
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate
SMILESC=C[C@@H](/C=C(\C)COC(C)=O)C(=C)C
InChIInChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7+/t12-/m0/s1
InChIKeyMYZPBDIATBBLPX-PMDBQALLSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.87
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
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
Geranyl 2-methylbutyrate
CID 6437648
Geranyl propionate
CID 5355853

Frequently Asked Questions

What is the IUPAC name of [(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate?
The IUPAC name of [(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate (CID 91710264) is [(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate.
What is the SMILES notation for [(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate?
The canonical SMILES for [(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate is C=C[C@@H](/C=C(\C)COC(C)=O)C(=C)C.
What is the InChIKey of [(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate?
The InChIKey is MYZPBDIATBBLPX-PMDBQALLSA-N. The full InChI is InChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7+/t12-/m0/s1.
What are the key properties of [(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate?
[(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate has a molecular weight of 194.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate is sourced from PubChem (CID 91710264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).