[(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate

C18H18O4 — CID 162984103

IUPAC[(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate
SMILESCC#CC#CC#C/C=C\C=C/[C@H](CCOC(C)=O)OC(C)=O
InChIInChI=1S/C18H18O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h10-13,18H,14-15H2,1-3H3/b11-10-,13-12-/t18-/m1/s1
InChIKeyGLUWFKFUWHUMKY-UYNBYVEKSA-N
MW298.34 g/mol
LogP2.01
Rot. Bonds6

About [(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate

[(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate (PubChem CID 162984103) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate.

Molecular Properties

Compound Name[(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate
PubChem CID162984103
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate
SMILESCC#CC#CC#C/C=C\C=C/[C@H](CCOC(C)=O)OC(C)=O
InChIInChI=1S/C18H18O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h10-13,18H,14-15H2,1-3H3/b11-10-,13-12-/t18-/m1/s1
InChIKeyGLUWFKFUWHUMKY-UYNBYVEKSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate?
The IUPAC name of [(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate (CID 162984103) is [(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate.
What is the SMILES notation for [(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate?
The canonical SMILES for [(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate is CC#CC#CC#C/C=C\C=C/[C@H](CCOC(C)=O)OC(C)=O.
What is the InChIKey of [(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate?
The InChIKey is GLUWFKFUWHUMKY-UYNBYVEKSA-N. The full InChI is InChI=1S/C18H18O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h10-13,18H,14-15H2,1-3H3/b11-10-,13-12-/t18-/m1/s1.
What are the key properties of [(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate?
[(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate has a molecular weight of 298.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate is sourced from PubChem (CID 162984103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).