[(3E,5E)-hepta-3,5-dien-2-yl] acetate

C9H14O2 — CID 12755488

IUPAC[(3E,5E)-hepta-3,5-dien-2-yl] acetate
SMILESC/C=C/C=C/C(C)OC(C)=O
InChIInChI=1S/C9H14O2/c1-4-5-6-7-8(2)11-9(3)10/h4-8H,1-3H3/b5-4+,7-6+
InChIKeyRXXCCKOMLFLLKU-YTXTXJHMSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds3

About [(3E,5E)-hepta-3,5-dien-2-yl] acetate

[(3E,5E)-hepta-3,5-dien-2-yl] acetate (PubChem CID 12755488) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is [(3E,5E)-hepta-3,5-dien-2-yl] acetate.

Molecular Properties

Compound Name[(3E,5E)-hepta-3,5-dien-2-yl] acetate
PubChem CID12755488
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name[(3E,5E)-hepta-3,5-dien-2-yl] acetate
SMILESC/C=C/C=C/C(C)OC(C)=O
InChIInChI=1S/C9H14O2/c1-4-5-6-7-8(2)11-9(3)10/h4-8H,1-3H3/b5-4+,7-6+
InChIKeyRXXCCKOMLFLLKU-YTXTXJHMSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
(2Z,4E)-6-methoxyhepta-2,4-diene
CID 58952970
[(E)-6-methylhept-3-en-2-yl] acetate
CID 135085622
hepta-3,5-dien-2-yl dihydrogen phosphate
CID 123655665
[(E,2R)-4-cyanobut-3-en-2-yl] acetate
CID 11412427
[(Z)-1-acetyloxybut-2-enyl] acetate
CID 5363431
[(2R)-but-3-en-2-yl] acetate
CID 11378468
5-methylsulfonyloxyhex-3-en-2-yl acetate
CID 123401405
[(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate
CID 131888386
[(Z,2S)-hept-3-en-6-yn-2-yl] acetate
CID 11240593
2-oxohex-4-en-3-yl acetate
CID 71362044
[(3E,5E)-hepta-3,5-dien-2-yl]oxy-trimethylsilane
CID 13461076

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-hepta-3,5-dien-2-yl] acetate?
The IUPAC name of [(3E,5E)-hepta-3,5-dien-2-yl] acetate (CID 12755488) is [(3E,5E)-hepta-3,5-dien-2-yl] acetate.
What is the SMILES notation for [(3E,5E)-hepta-3,5-dien-2-yl] acetate?
The canonical SMILES for [(3E,5E)-hepta-3,5-dien-2-yl] acetate is C/C=C/C=C/C(C)OC(C)=O.
What is the InChIKey of [(3E,5E)-hepta-3,5-dien-2-yl] acetate?
The InChIKey is RXXCCKOMLFLLKU-YTXTXJHMSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-6-7-8(2)11-9(3)10/h4-8H,1-3H3/b5-4+,7-6+.
What are the key properties of [(3E,5E)-hepta-3,5-dien-2-yl] acetate?
[(3E,5E)-hepta-3,5-dien-2-yl] acetate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-hepta-3,5-dien-2-yl] acetate is sourced from PubChem (CID 12755488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).