[(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate

C16H19NO3 — CID 92525553

IUPAC[(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate
SMILESCC(=O)O[C@@]12/C(=N\O)CCCCC[C@H]1c1ccccc12
InChIInChI=1S/C16H19NO3/c1-11(18)20-16-13(12-7-5-6-9-14(12)16)8-3-2-4-10-15(16)17-19/h5-7,9,13,19H,2-4,8,10H2,1H3/b17-15-/t13-,16-/m0/s1
InChIKeyQHNXIXKNGVLYPZ-XKLHNDIHSA-N
MW273.33 g/mol
LogP3.34
Rot. Bonds1

About [(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate

[(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate (PubChem CID 92525553) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is [(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate.

Molecular Properties

Compound Name[(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate
PubChem CID92525553
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name[(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate
SMILESCC(=O)O[C@@]12/C(=N\O)CCCCC[C@H]1c1ccccc12
InChIInChI=1S/C16H19NO3/c1-11(18)20-16-13(12-7-5-6-9-14(12)16)8-3-2-4-10-15(16)17-19/h5-7,9,13,19H,2-4,8,10H2,1H3/b17-15-/t13-,16-/m0/s1
InChIKeyQHNXIXKNGVLYPZ-XKLHNDIHSA-N
XLogP3.34
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate?
The IUPAC name of [(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate (CID 92525553) is [(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate.
What is the SMILES notation for [(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate?
The canonical SMILES for [(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate is CC(=O)O[C@@]12/C(=N\O)CCCCC[C@H]1c1ccccc12.
What is the InChIKey of [(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate?
The InChIKey is QHNXIXKNGVLYPZ-XKLHNDIHSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(18)20-16-13(12-7-5-6-9-14(12)16)8-3-2-4-10-15(16)17-19/h5-7,9,13,19H,2-4,8,10H2,1H3/b17-15-/t13-,16-/m0/s1.
What are the key properties of [(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate?
[(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate has a molecular weight of 273.33 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S,14Z)-14-hydroxyimino-1-tricyclo[6.6.0.02,7]tetradeca-2,4,6-trienyl] acetate is sourced from PubChem (CID 92525553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).