[(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate

C17H14O4 — CID 163190035

IUPAC[(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate
SMILESC/C=C/C#CC#CC#CC#C[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H14O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,17H,14H2,1-3H3/b5-4+/t17-/m0/s1
InChIKeyCKVSEMPJEZBGHM-BDUNBXCCSA-N
MW282.30 g/mol
LogP1.07
Rot. Bonds3

About [(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate

[(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate (PubChem CID 163190035) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is [(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate.

Molecular Properties

Compound Name[(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate
PubChem CID163190035
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name[(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate
SMILESC/C=C/C#CC#CC#CC#C[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C17H14O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,17H,14H2,1-3H3/b5-4+/t17-/m0/s1
InChIKeyCKVSEMPJEZBGHM-BDUNBXCCSA-N
XLogP1.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.07
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

2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate
CID 85159009
[(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate
CID 162971088
[(3R,5Z,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate
CID 163190052
4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl acetate
CID 85159008
[(4E,6E,12E)-3-hydroxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 15081403
[(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate
CID 162966552
[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate
CID 162944363
[1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate
CID 85249047
[(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbut-2-enoate
CID 90470855
[(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate
CID 162984103
3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate
CID 162987690
pentadec-13-en-11-ynyl acetate
CID 154077168

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate?
The IUPAC name of [(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate (CID 163190035) is [(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate.
What is the SMILES notation for [(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate?
The canonical SMILES for [(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate is C/C=C/C#CC#CC#CC#C[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate?
The InChIKey is CKVSEMPJEZBGHM-BDUNBXCCSA-N. The full InChI is InChI=1S/C17H14O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,17H,14H2,1-3H3/b5-4+/t17-/m0/s1.
What are the key properties of [(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate?
[(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate has a molecular weight of 282.30 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-2-acetyloxytridec-11-en-3,5,7,9-tetraynyl] acetate is sourced from PubChem (CID 163190035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).