[(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate

C19H26O4 — CID 101356857

IUPAC[(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate
SMILESC#C/C=C/C[C@@H](OC(C)=O)[C@@H](C/C=C\C/C=C/CC)OC(C)=O
InChIInChI=1S/C19H26O4/c1-5-7-9-10-11-13-15-19(23-17(4)21)18(22-16(3)20)14-12-8-6-2/h2,7-9,11-13,18-19H,5,10,14-15H2,1,3-4H3/b9-7+,12-8+,13-11-/t18-,19-/m1/s1
InChIKeyUFWMNZKJXRAQTF-OLXYUZISSA-N
MW318.41 g/mol
LogP3.73
Rot. Bonds10

About [(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate

[(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate (PubChem CID 101356857) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is [(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate.

Molecular Properties

Compound Name[(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate
PubChem CID101356857
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name[(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate
SMILESC#C/C=C/C[C@@H](OC(C)=O)[C@@H](C/C=C\C/C=C/CC)OC(C)=O
InChIInChI=1S/C19H26O4/c1-5-7-9-10-11-13-15-19(23-17(4)21)18(22-16(3)20)14-12-8-6-2/h2,7-9,11-13,18-19H,5,10,14-15H2,1,3-4H3/b9-7+,12-8+,13-11-/t18-,19-/m1/s1
InChIKeyUFWMNZKJXRAQTF-OLXYUZISSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol
CID 135042298
(3Z,6R,7R,9Z,12Z)-pentadeca-3,9,12-trien-1-yne-6,7-diol
CID 162957489
[(2R,3S,5E,9Z,12Z,15Z)-2-acetamidooctadeca-5,9,12,15-tetraen-3-yl] acetate
CID 101236895
(3E,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol
CID 23427896
6-chloropentadeca-3,9,12-trien-1-yn-7-ol
CID 162938534
(3Z,6R,7R,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-ol
CID 139585524
[(E,3S)-hept-4-en-6-yn-3-yl] acetate
CID 11499246
(E)-hex-3-en-1-yne
CID 5367402
[(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate
CID 163003976
2,3-diacetyloxypropyl acetate;ethane;bis((2Z,5Z)-hepta-2,5-diene);(2Z,5Z,8Z)-undeca-2,5,8-triene
CID 158317106
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
[5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate
CID 73089078

Frequently Asked Questions

What is the IUPAC name of [(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate?
The IUPAC name of [(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate (CID 101356857) is [(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate.
What is the SMILES notation for [(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate?
The canonical SMILES for [(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate is C#C/C=C/C[C@@H](OC(C)=O)[C@@H](C/C=C\C/C=C/CC)OC(C)=O.
What is the InChIKey of [(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate?
The InChIKey is UFWMNZKJXRAQTF-OLXYUZISSA-N. The full InChI is InChI=1S/C19H26O4/c1-5-7-9-10-11-13-15-19(23-17(4)21)18(22-16(3)20)14-12-8-6-2/h2,7-9,11-13,18-19H,5,10,14-15H2,1,3-4H3/b9-7+,12-8+,13-11-/t18-,19-/m1/s1.
What are the key properties of [(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate?
[(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate has a molecular weight of 318.41 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate is sourced from PubChem (CID 101356857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).