[(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate

C18H20O4 — CID 163047187

IUPAC[(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate
SMILESCC#CC#CC#C/C=C/[C@H](CCCCOC(C)=O)OC(C)=O
InChIInChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-13-18(22-17(3)20)14-11-12-15-21-16(2)19/h10,13,18H,11-12,14-15H2,1-3H3/b13-10+/t18-/m1/s1
InChIKeyCMCNGTPCRZUCOY-LVMGUKCRSA-N
MW300.35 g/mol
LogP2.24
Rot. Bonds7

About [(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate

[(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate (PubChem CID 163047187) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is [(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate.

Molecular Properties

Compound Name[(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate
PubChem CID163047187
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name[(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate
SMILESCC#CC#CC#C/C=C/[C@H](CCCCOC(C)=O)OC(C)=O
InChIInChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-13-18(22-17(3)20)14-11-12-15-21-16(2)19/h10,13,18H,11-12,14-15H2,1-3H3/b13-10+/t18-/m1/s1
InChIKeyCMCNGTPCRZUCOY-LVMGUKCRSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6E,12E)-Tetradeca-6,12-diene-8,10-diyne-1,3-diol diacetate
CID 13986101
[(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate
CID 122184839
Seselidiol Diacetate
CID 14753642
[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
CID 53261491
[(3S,8S)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 162916026
[(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate
CID 162971088
[(3R,8S)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
CID 162996532
[(3S,8S,9E)-8-acetyloxypentadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 163185137
[(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate
CID 10987571
(4-Acetyloxycyclohept-2-en-1-yl) acetate
CID 13377901
4-Acetoxy-2-nonene
CID 21317666
3-Acetyloxytetradeca-6,12-dien-8,10-diynyl acetate
CID 54242007

Frequently Asked Questions

What is the IUPAC name of [(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate?
The IUPAC name of [(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate (CID 163047187) is [(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate.
What is the SMILES notation for [(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate?
The canonical SMILES for [(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate is CC#CC#CC#C/C=C/[C@H](CCCCOC(C)=O)OC(C)=O.
What is the InChIKey of [(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate?
The InChIKey is CMCNGTPCRZUCOY-LVMGUKCRSA-N. The full InChI is InChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-13-18(22-17(3)20)14-11-12-15-21-16(2)19/h10,13,18H,11-12,14-15H2,1-3H3/b13-10+/t18-/m1/s1.
What are the key properties of [(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate?
[(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate has a molecular weight of 300.35 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate is sourced from PubChem (CID 163047187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).