(2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one

C10H13NO2 — CID 142936091

IUPAC(2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one
SMILESC=C/C=C\C(=C/C)C(=O)/C(C)=N/O
InChIInChI=1S/C10H13NO2/c1-4-6-7-9(5-2)10(12)8(3)11-13/h4-7,13H,1H2,2-3H3/b7-6-,9-5+,11-8+
InChIKeyNHEAVCCAMQWMFQ-JTTHPCARSA-N
MW179.22 g/mol
LogP2.09
Rot. Bonds4

About (2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one

(2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one (PubChem CID 142936091) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one.

Molecular Properties

Compound Name(2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one
PubChem CID142936091
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one
SMILESC=C/C=C\C(=C/C)C(=O)/C(C)=N/O
InChIInChI=1S/C10H13NO2/c1-4-6-7-9(5-2)10(12)8(3)11-13/h4-7,13H,1H2,2-3H3/b7-6-,9-5+,11-8+
InChIKeyNHEAVCCAMQWMFQ-JTTHPCARSA-N
XLogP2.09
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one?
The IUPAC name of (2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one (CID 142936091) is (2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one.
What is the SMILES notation for (2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one?
The canonical SMILES for (2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one is C=C/C=C\C(=C/C)C(=O)/C(C)=N/O.
What is the InChIKey of (2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one?
The InChIKey is NHEAVCCAMQWMFQ-JTTHPCARSA-N. The full InChI is InChI=1S/C10H13NO2/c1-4-6-7-9(5-2)10(12)8(3)11-13/h4-7,13H,1H2,2-3H3/b7-6-,9-5+,11-8+.
What are the key properties of (2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one?
(2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one has a molecular weight of 179.22 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,5Z)-4-ethylidene-2-hydroxyiminoocta-5,7-dien-3-one is sourced from PubChem (CID 142936091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).