[(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate

C17H18O5 — CID 11779670

IUPAC[(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate
SMILESCOC(C/C=C/COC(C)=O)C1OC1C#CC#CC#CCO
InChIInChI=1S/C17H18O5/c1-14(19)21-13-9-7-10-15(20-2)17-16(22-17)11-6-4-3-5-8-12-18/h7,9,15-18H,10,12-13H2,1-2H3/b9-7+
InChIKeyNRGLONKWSDUXLU-VQHVLOKHSA-N
MW302.33 g/mol
LogP0.28
Rot. Bonds6

About [(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate

[(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate (PubChem CID 11779670) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is [(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate
PubChem CID11779670
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name[(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate
SMILESCOC(C/C=C/COC(C)=O)C1OC1C#CC#CC#CCO
InChIInChI=1S/C17H18O5/c1-14(19)21-13-9-7-10-15(20-2)17-16(22-17)11-6-4-3-5-8-12-18/h7,9,15-18H,10,12-13H2,1-2H3/b9-7+
InChIKeyNRGLONKWSDUXLU-VQHVLOKHSA-N
XLogP0.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Gummiferol
CID 5283268
(3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 16758832
3-[3-[3-(7-Hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl acetate
CID 76033470
[(2R,3S,6S)-3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 23786340
(3-acetyloxy-6-oct-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 16759101
[(2R,3R,4R,6E,8R)-3,4-diacetyloxy-8-hydroxyundeca-6,10-dien-2-yl] acetate
CID 71573610
[(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate
CID 25259225
[(E)-3-[(2S,3R)-3-[(2R,3S)-3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
CID 53391566
[(E)-3-[(2R,3S)-3-[(2S,3R)-3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
CID 71613833
[(E)-3-[(2S,3R)-3-[(2R,3S)-3-ethynyloxiran-2-yl]oxiran-2-yl]prop-2-enyl] acetate
CID 134844410
[(2R,3S,6S)-3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636232
[(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt
CID 10897345

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate?
The IUPAC name of [(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate (CID 11779670) is [(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate is COC(C/C=C/COC(C)=O)C1OC1C#CC#CC#CCO.
What is the InChIKey of [(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate?
The InChIKey is NRGLONKWSDUXLU-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H18O5/c1-14(19)21-13-9-7-10-15(20-2)17-16(22-17)11-6-4-3-5-8-12-18/h7,9,15-18H,10,12-13H2,1-2H3/b9-7+.
What are the key properties of [(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate?
[(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate has a molecular weight of 302.33 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[3-(7-hydroxyhepta-1,3,5-triynyl)oxiran-2-yl]-5-methoxypent-2-enyl] acetate is sourced from PubChem (CID 11779670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).