heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate

C19H24O2 — CID 163000296

IUPACheptadeca-1,10,16-trien-5,7-diyn-4-yl acetate
SMILESC=CCCCCC=CCC#CC#CC(CC=C)OC(C)=O
InChIInChI=1S/C19H24O2/c1-4-6-7-8-9-10-11-12-13-14-15-17-19(16-5-2)21-18(3)20/h4-5,10-11,19H,1-2,6-9,12,16H2,3H3
InChIKeyUANHYLJGDUVWED-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.19
Rot. Bonds9

About heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate

heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate (PubChem CID 163000296) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate.

Molecular Properties

Compound Nameheptadeca-1,10,16-trien-5,7-diyn-4-yl acetate
PubChem CID163000296
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Nameheptadeca-1,10,16-trien-5,7-diyn-4-yl acetate
SMILESC=CCCCCC=CCC#CC#CC(CC=C)OC(C)=O
InChIInChI=1S/C19H24O2/c1-4-6-7-8-9-10-11-12-13-14-15-17-19(16-5-2)21-18(3)20/h4-5,10-11,19H,1-2,6-9,12,16H2,3H3
InChIKeyUANHYLJGDUVWED-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(4R,10E)-heptadeca-1,10,16-trien-5,7-diyn-4-yl] acetate
CID 163000298
[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
CID 53261491
[(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 165343265
1-cyanobut-3-enyl acetate
CID 73018161
3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
CID 162969617
3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
CID 162915818
4-[(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4-oxobutanoic acid
CID 10315486
heptadeca-8,16-dien-1,3,5-triyne
CID 163063195
[(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt
CID 11386866
(6E)-tetradeca-6,13-dien-1,3-diyne
CID 101412568
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
1-acetyloxyhex-5-enyl acetate
CID 15000176

Frequently Asked Questions

What is the IUPAC name of heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate?
The IUPAC name of heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate (CID 163000296) is heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate.
What is the SMILES notation for heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate?
The canonical SMILES for heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate is C=CCCCCC=CCC#CC#CC(CC=C)OC(C)=O.
What is the InChIKey of heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate?
The InChIKey is UANHYLJGDUVWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-4-6-7-8-9-10-11-12-13-14-15-17-19(16-5-2)21-18(3)20/h4-5,10-11,19H,1-2,6-9,12,16H2,3H3.
What are the key properties of heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate?
heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate has a molecular weight of 284.40 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate is sourced from PubChem (CID 163000296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).