[(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate

C17H16O4 — CID 162858105

IUPAC[(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate
SMILESC/C=C/C#CC#CC#C/C=C/[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H16O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,12-13,17H,14H2,1-3H3/b5-4+,13-12+/t17-/m1/s1
InChIKeyIAORFJAAGNUVLG-HJBGXBGBSA-N
MW284.31 g/mol
LogP1.62
Rot. Bonds4

About [(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate

[(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate (PubChem CID 162858105) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is [(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate.

Molecular Properties

Compound Name[(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate
PubChem CID162858105
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name[(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate
SMILESC/C=C/C#CC#CC#C/C=C/[C@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H16O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,12-13,17H,14H2,1-3H3/b5-4+,13-12+/t17-/m1/s1
InChIKeyIAORFJAAGNUVLG-HJBGXBGBSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 16758832
[(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
2-Acetyloxytrideca-3,11-dien-5,7,9-triynyl acetate
CID 162858104
12,13-Diacetyloxytridec-2-en-4,6,8,10-tetraynyl acetate
CID 162907403
[(E,12S)-12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl] acetate
CID 162907404
[(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 162916026
[(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate
CID 162945180
[(2R,3E,5E,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate
CID 162945181
[(2R,3Z,5E,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate
CID 162945182
[(3R,8S)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
CID 162996532
[(3Z,5R,6S,11E)-6-acetyloxytrideca-1,3,11-trien-7,9-diyn-5-yl] acetate
CID 163037293

Frequently Asked Questions

What is the IUPAC name of [(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate?
The IUPAC name of [(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate (CID 162858105) is [(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate.
What is the SMILES notation for [(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate?
The canonical SMILES for [(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate is C/C=C/C#CC#CC#C/C=C/[C@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate?
The InChIKey is IAORFJAAGNUVLG-HJBGXBGBSA-N. The full InChI is InChI=1S/C17H16O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,12-13,17H,14H2,1-3H3/b5-4+,13-12+/t17-/m1/s1.
What are the key properties of [(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate?
[(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate has a molecular weight of 284.31 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate is sourced from PubChem (CID 162858105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).