ethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one

C12H15NO2 — CID 142473164

IUPACethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one
SMILESC#C/C=C\C=C(/C)c1cc(=O)[nH]o1.CC
InChIInChI=1S/C10H9NO2.C2H6/c1-3-4-5-6-8(2)9-7-10(12)11-13-9;1-2/h1,4-7H,2H3,(H,11,12);1-2H3/b5-4-,8-6+;
InChIKeyHZMQSYZPDZKQNG-NLAQHMENSA-N
MW205.26 g/mol
LogP2.59
Rot. Bonds2

About ethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one

ethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one (PubChem CID 142473164) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one.

Molecular Properties

Compound Nameethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one
PubChem CID142473164
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one
SMILESC#C/C=C\C=C(/C)c1cc(=O)[nH]o1.CC
InChIInChI=1S/C10H9NO2.C2H6/c1-3-4-5-6-8(2)9-7-10(12)11-13-9;1-2/h1,4-7H,2H3,(H,11,12);1-2H3/b5-4-,8-6+;
InChIKeyHZMQSYZPDZKQNG-NLAQHMENSA-N
XLogP2.59
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one?
The IUPAC name of ethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one (CID 142473164) is ethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one.
What is the SMILES notation for ethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one?
The canonical SMILES for ethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one is C#C/C=C\C=C(/C)c1cc(=O)[nH]o1.CC.
What is the InChIKey of ethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one?
The InChIKey is HZMQSYZPDZKQNG-NLAQHMENSA-N. The full InChI is InChI=1S/C10H9NO2.C2H6/c1-3-4-5-6-8(2)9-7-10(12)11-13-9;1-2/h1,4-7H,2H3,(H,11,12);1-2H3/b5-4-,8-6+;.
What are the key properties of ethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one?
ethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one has a molecular weight of 205.26 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 142473164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).