(3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one

C13H17NO — CID 138537501

IUPAC(3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one
SMILESC=C(C)/C=C\C(=C\C(=C=O)/N=C/C)CC
InChIInChI=1S/C13H17NO/c1-5-12(8-7-11(3)4)9-13(10-15)14-6-2/h6-9H,3,5H2,1-2,4H3/b8-7-,12-9+,14-6+
InChIKeyQSKWWYQDMLFPRH-CXMBFMQISA-N
MW203.28 g/mol
LogP3.26
Rot. Bonds5

About (3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one

(3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one (PubChem CID 138537501) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one.

Molecular Properties

Compound Name(3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one
PubChem CID138537501
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one
SMILESC=C(C)/C=C\C(=C\C(=C=O)/N=C/C)CC
InChIInChI=1S/C13H17NO/c1-5-12(8-7-11(3)4)9-13(10-15)14-6-2/h6-9H,3,5H2,1-2,4H3/b8-7-,12-9+,14-6+
InChIKeyQSKWWYQDMLFPRH-CXMBFMQISA-N
XLogP3.26
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one?
The IUPAC name of (3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one (CID 138537501) is (3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one.
What is the SMILES notation for (3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one?
The canonical SMILES for (3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one is C=C(C)/C=C\C(=C\C(=C=O)/N=C/C)CC.
What is the InChIKey of (3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one?
The InChIKey is QSKWWYQDMLFPRH-CXMBFMQISA-N. The full InChI is InChI=1S/C13H17NO/c1-5-12(8-7-11(3)4)9-13(10-15)14-6-2/h6-9H,3,5H2,1-2,4H3/b8-7-,12-9+,14-6+.
What are the key properties of (3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one?
(3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one has a molecular weight of 203.28 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-ethyl-2-(ethylideneamino)-7-methylocta-1,3,5,7-tetraen-1-one is sourced from PubChem (CID 138537501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).