[(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate

C19H16O6 — CID 162907404

IUPAC[(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate
SMILESCC(=O)OC/C=C/C#CC#CC#CC#C[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C19H16O6/c1-16(20)23-14-12-10-8-6-4-5-7-9-11-13-19(25-18(3)22)15-24-17(2)21/h10,12,19H,14-15H2,1-3H3/b12-10+/t19-/m0/s1
InChIKeyOLXJPSQTGFDEJN-RDELFYGPSA-N
MW340.33 g/mol
LogP0.61
Rot. Bonds5

About [(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate

[(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate (PubChem CID 162907404) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is [(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate.

Molecular Properties

Compound Name[(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate
PubChem CID162907404
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name[(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate
SMILESCC(=O)OC/C=C/C#CC#CC#CC#C[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C19H16O6/c1-16(20)23-14-12-10-8-6-4-5-7-9-11-13-19(25-18(3)22)15-24-17(2)21/h10,12,19H,14-15H2,1-3H3/b12-10+/t19-/m0/s1
InChIKeyOLXJPSQTGFDEJN-RDELFYGPSA-N
XLogP0.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate
CID 10493430
2-Acetyloxytrideca-3,11-dien-5,7,9-triynyl acetate
CID 162858104
[(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate
CID 162858105
10-Acetyloxydec-8-en-4,6-diynyl acetate
CID 162897988
12,13-Diacetyloxytridec-2-en-4,6,8,10-tetraynyl acetate
CID 162907403
[(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate
CID 163190035
Dipropylene glycol, monoallyl ether, acetate
CID 525149
Tripropylene glycol, monoallyl ether, acetate
CID 525189
[(Z)-4-acetyloxybut-2-enyl] hex-2-ynoate
CID 10987894
methyl 4-[(E)-4-(4-methoxy-4-oxobut-2-ynoxy)but-2-enoxy]but-2-ynoate
CID 16751642
ethyl (E)-6-[(E)-6-ethoxy-6-oxohex-2-en-4-ynoxy]hex-4-en-2-ynoate
CID 135029492
Pentapropyleme glycol, monoallyl ether, acetate
CID 525179

Frequently Asked Questions

What is the IUPAC name of [(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate?
The IUPAC name of [(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate (CID 162907404) is [(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate.
What is the SMILES notation for [(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate?
The canonical SMILES for [(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate is CC(=O)OC/C=C/C#CC#CC#CC#C[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate?
The InChIKey is OLXJPSQTGFDEJN-RDELFYGPSA-N. The full InChI is InChI=1S/C19H16O6/c1-16(20)23-14-12-10-8-6-4-5-7-9-11-13-19(25-18(3)22)15-24-17(2)21/h10,12,19H,14-15H2,1-3H3/b12-10+/t19-/m0/s1.
What are the key properties of [(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate?
[(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate has a molecular weight of 340.33 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate is sourced from PubChem (CID 162907404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).