(4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one

C12H15NO2 — CID 143183784

IUPAC(4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one
SMILESC/C=C\C=C(/CC)C1=NOC(=O)/C1=C\C
InChIInChI=1S/C12H15NO2/c1-4-7-8-9(5-2)11-10(6-3)12(14)15-13-11/h4,6-8H,5H2,1-3H3/b7-4-,9-8+,10-6-
InChIKeyPKXOTIZNCWAORN-GZSXNURJSA-N
MW205.26 g/mol
LogP2.76
Rot. Bonds3

About (4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one

(4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one (PubChem CID 143183784) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one
PubChem CID143183784
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one
SMILESC/C=C\C=C(/CC)C1=NOC(=O)/C1=C\C
InChIInChI=1S/C12H15NO2/c1-4-7-8-9(5-2)11-10(6-3)12(14)15-13-11/h4,6-8H,5H2,1-3H3/b7-4-,9-8+,10-6-
InChIKeyPKXOTIZNCWAORN-GZSXNURJSA-N
XLogP2.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one (CID 143183784) is (4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one is C/C=C\C=C(/CC)C1=NOC(=O)/C1=C\C.
What is the InChIKey of (4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one?
The InChIKey is PKXOTIZNCWAORN-GZSXNURJSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-7-8-9(5-2)11-10(6-3)12(14)15-13-11/h4,6-8H,5H2,1-3H3/b7-4-,9-8+,10-6-.
What are the key properties of (4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one?
(4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one has a molecular weight of 205.26 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-ethylidene-3-[(3E,5Z)-hepta-3,5-dien-3-yl]-1,2-oxazol-5-one is sourced from PubChem (CID 143183784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).