[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate

C19H22O4 — CID 53261491

IUPAC[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
SMILESC=CCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)OC(C)=O)OC(C)=O
InChIInChI=1S/C19H22O4/c1-5-7-8-9-10-14-19(23-17(4)21)15-12-11-13-18(6-2)22-16(3)20/h5-6,10,14,18-19H,1-2,7-9H2,3-4H3/b14-10-/t18-,19+/m1/s1
InChIKeyBUMLZGQMIFTHPN-AZRNIUEDSA-N
MW314.38 g/mol
LogP2.96
Rot. Bonds8

About [(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate

[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate (PubChem CID 53261491) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is [(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate.

Molecular Properties

Compound Name[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
PubChem CID53261491
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
SMILESC=CCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)OC(C)=O)OC(C)=O
InChIInChI=1S/C19H22O4/c1-5-7-8-9-10-14-19(23-17(4)21)15-12-11-13-18(6-2)22-16(3)20/h5-6,10,14,18-19H,1-2,7-9H2,3-4H3/b14-10-/t18-,19+/m1/s1
InChIKeyBUMLZGQMIFTHPN-AZRNIUEDSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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
[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 131751532
[(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
CID 10883568
(3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol
CID 162974276
heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate
CID 163000296
[(4R,10E)-heptadeca-1,10,16-trien-5,7-diyn-4-yl] acetate
CID 163000298
5-acetyloxydeca-3,9-dienyl acetate
CID 88786521
1-acetyloxyhex-5-enyl acetate
CID 15000176
[(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 54413553
[(9Z,11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 11652871
[(9E,11R,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 86311070

Frequently Asked Questions

What is the IUPAC name of [(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate?
The IUPAC name of [(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate (CID 53261491) is [(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate.
What is the SMILES notation for [(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate?
The canonical SMILES for [(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate is C=CCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)OC(C)=O)OC(C)=O.
What is the InChIKey of [(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate?
The InChIKey is BUMLZGQMIFTHPN-AZRNIUEDSA-N. The full InChI is InChI=1S/C19H22O4/c1-5-7-8-9-10-14-19(23-17(4)21)15-12-11-13-18(6-2)22-16(3)20/h5-6,10,14,18-19H,1-2,7-9H2,3-4H3/b14-10-/t18-,19+/m1/s1.
What are the key properties of [(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate?
[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate has a molecular weight of 314.38 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate is sourced from PubChem (CID 53261491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).