[(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate

C17H26O3 — CID 6429052

IUPAC[(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate
SMILESC=C(C)C1CCC(C)(/C=C/C/C(C)=C/COC(C)=O)O1
InChIInChI=1S/C17H26O3/c1-13(2)16-8-11-17(5,20-16)10-6-7-14(3)9-12-19-15(4)18/h6,9-10,16H,1,7-8,11-12H2,2-5H3/b10-6+,14-9+
InChIKeyUJWIEJULEWRZEG-WNUTZXNYSA-N
MW278.39 g/mol
LogP3.96
Rot. Bonds6

About [(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate

[(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate (PubChem CID 6429052) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate.

Molecular Properties

Compound Name[(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate
PubChem CID6429052
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate
SMILESC=C(C)C1CCC(C)(/C=C/C/C(C)=C/COC(C)=O)O1
InChIInChI=1S/C17H26O3/c1-13(2)16-8-11-17(5,20-16)10-6-7-14(3)9-12-19-15(4)18/h6,9-10,16H,1,7-8,11-12H2,2-5H3/b10-6+,14-9+
InChIKeyUJWIEJULEWRZEG-WNUTZXNYSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethanone
CID 70555930
(7-hydroperoxy-3,7-dimethylocta-2,5-dienyl) acetate
CID 162873197
[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate
CID 72695955
[(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)but-2-enyl] acetate
CID 11020586
[(Z)-5-(1,3-dioxolan-2-yl)-3-methylpent-2-enyl] acetate
CID 10703831
[(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate
CID 99770563
[(2E,6Z,10S)-10-hydroxy-10-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7-dimethyldeca-2,6-dienyl] acetate
CID 101251988
[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate
CID 118210858
[(E)-5-[(2S)-3,3-dimethylaziridin-2-yl]-3-methylpent-2-enyl] acetate
CID 99770169
[(2E)-4-(acetyloxymethyl)-3-trimethylsilylpenta-2,4-dienyl] acetate
CID 134980171
ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate
CID 102491157
[(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
CID 101189632

Frequently Asked Questions

What is the IUPAC name of [(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate?
The IUPAC name of [(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate (CID 6429052) is [(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate.
What is the SMILES notation for [(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate?
The canonical SMILES for [(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate is C=C(C)C1CCC(C)(/C=C/C/C(C)=C/COC(C)=O)O1.
What is the InChIKey of [(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate?
The InChIKey is UJWIEJULEWRZEG-WNUTZXNYSA-N. The full InChI is InChI=1S/C17H26O3/c1-13(2)16-8-11-17(5,20-16)10-6-7-14(3)9-12-19-15(4)18/h6,9-10,16H,1,7-8,11-12H2,2-5H3/b10-6+,14-9+.
What are the key properties of [(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate?
[(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5E)-3-methyl-6-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)hexa-2,5-dienyl] acetate is sourced from PubChem (CID 6429052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).