[(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate

C18H20O4 — CID 92974046

IUPAC[(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate
SMILESC/C=C/C#CC#C/C=C/C=C/[C@H](CCOC(C)=O)OC(C)=O
InChIInChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-13,18H,14-15H2,1-3H3/b5-4+,11-10+,13-12+/t18-/m1/s1
InChIKeyPGHCYQUSYHWJAI-GWNNJWKOSA-N
MW300.35 g/mol
LogP2.57
Rot. Bonds6

About [(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate

[(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate (PubChem CID 92974046) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is [(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate.

Molecular Properties

Compound Name[(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate
PubChem CID92974046
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name[(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate
SMILESC/C=C/C#CC#C/C=C/C=C/[C@H](CCOC(C)=O)OC(C)=O
InChIInChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-13,18H,14-15H2,1-3H3/b5-4+,11-10+,13-12+/t18-/m1/s1
InChIKeyPGHCYQUSYHWJAI-GWNNJWKOSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 131751099
CID 131751099
1-acetyl-3-senecioyl-4E-6E-12E-atractylentriol
CID 14448076
[(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate
CID 122184839
12,14-diacetate-2E,8E,10E-trien-4,6-diyn-1-ol
CID 168284850
Bohlmann K3505
CID 5458643
[(8E,10E,12E)-14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl] acetate
CID 44559587
(3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 16758832
[(4R,5E,7E,9E)-17-hydroxyheptadeca-5,7,9-trien-11,13-diyn-4-yl] acetate
CID 10756644
[(8E,10E,12E,14R)-14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl] acetate
CID 15504764
Heptadeca-2,8,10,16-tetraen-4,6-diynyl acetate
CID 327388
[(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate
CID 10493430
[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
CID 53261491

Frequently Asked Questions

What is the IUPAC name of [(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate?
The IUPAC name of [(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate (CID 92974046) is [(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate.
What is the SMILES notation for [(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate?
The canonical SMILES for [(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate is C/C=C/C#CC#C/C=C/C=C/[C@H](CCOC(C)=O)OC(C)=O.
What is the InChIKey of [(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate?
The InChIKey is PGHCYQUSYHWJAI-GWNNJWKOSA-N. The full InChI is InChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-13,18H,14-15H2,1-3H3/b5-4+,11-10+,13-12+/t18-/m1/s1.
What are the key properties of [(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate?
[(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate has a molecular weight of 300.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate is sourced from PubChem (CID 92974046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).