[(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate

C18H24O2 — CID 6439780

IUPAC[(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate
SMILESC/C=C/C=C/C#C/C=C/C=C/CCCCCOC(C)=O
InChIInChI=1S/C18H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-6,9-12H,13-17H2,1-2H3/b4-3+,6-5+,10-9+,12-11+
InChIKeySYLJWESUNXCJKH-ZRIKKMCISA-N
MW272.39 g/mol
LogP4.36
Rot. Bonds8

About [(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate

[(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate (PubChem CID 6439780) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is [(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate.

Molecular Properties

Compound Name[(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate
PubChem CID6439780
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name[(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate
SMILESC/C=C/C=C/C#C/C=C/C=C/CCCCCOC(C)=O
InChIInChI=1S/C18H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-6,9-12H,13-17H2,1-2H3/b4-3+,6-5+,10-9+,12-11+
InChIKeySYLJWESUNXCJKH-ZRIKKMCISA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate?
The IUPAC name of [(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate (CID 6439780) is [(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate.
What is the SMILES notation for [(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate?
The canonical SMILES for [(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate is C/C=C/C=C/C#C/C=C/C=C/CCCCCOC(C)=O.
What is the InChIKey of [(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate?
The InChIKey is SYLJWESUNXCJKH-ZRIKKMCISA-N. The full InChI is InChI=1S/C18H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-6,9-12H,13-17H2,1-2H3/b4-3+,6-5+,10-9+,12-11+.
What are the key properties of [(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate?
[(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate has a molecular weight of 272.39 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,8E,12E,14E)-hexadeca-6,8,12,14-tetraen-10-ynyl] acetate is sourced from PubChem (CID 6439780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).