3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate

C16H18O3 — CID 162987690

IUPAC3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate
SMILESCC=CC#CC#CC=CC1OC1CCCOC(C)=O
InChIInChI=1S/C16H18O3/c1-3-4-5-6-7-8-9-11-15-16(19-15)12-10-13-18-14(2)17/h3-4,9,11,15-16H,10,12-13H2,1-2H3
InChIKeyUVKGCBHCGVVJKF-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.24
Rot. Bonds5

About 3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate

3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate (PubChem CID 162987690) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate.

Molecular Properties

Compound Name3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate
PubChem CID162987690
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate
SMILESCC=CC#CC#CC=CC1OC1CCCOC(C)=O
InChIInChI=1S/C16H18O3/c1-3-4-5-6-7-8-9-11-15-16(19-15)12-10-13-18-14(2)17/h3-4,9,11,15-16H,10,12-13H2,1-2H3
InChIKeyUVKGCBHCGVVJKF-UHFFFAOYSA-N
XLogP2.24
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentadec-13-en-11-ynyl acetate
CID 154077168
dodec-10-en-8-ynyl acetate
CID 154077171
[(4E,6E,12E)-3-hydroxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 15081403
tridec-11-enyl acetate
CID 537063
[(E)-tetradec-12-enyl] acetate
CID 5365773
dec-8-enyl acetate
CID 73186998
11-acetyloxyundecyl acetate
CID 87784419
[(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate
CID 162971088
[(10Z,14Z)-hexadeca-10,14-dienyl] acetate
CID 102055670
[(3R,5Z,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate
CID 163190052
20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567

Frequently Asked Questions

What is the IUPAC name of 3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate?
The IUPAC name of 3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate (CID 162987690) is 3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate.
What is the SMILES notation for 3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate?
The canonical SMILES for 3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate is CC=CC#CC#CC=CC1OC1CCCOC(C)=O.
What is the InChIKey of 3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate?
The InChIKey is UVKGCBHCGVVJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-3-4-5-6-7-8-9-11-15-16(19-15)12-10-13-18-14(2)17/h3-4,9,11,15-16H,10,12-13H2,1-2H3.
What are the key properties of 3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate?
3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate has a molecular weight of 258.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nona-1,7-dien-3,5-diynyloxiran-2-yl)propyl acetate is sourced from PubChem (CID 162987690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).