(4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one

C19H34N2O2 — CID 170243907

IUPAC(4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one
SMILESC=C/C(C)=C(CC)\C(=N\CC(CCCC)OCCNC)C(C)=O
InChIInChI=1S/C19H34N2O2/c1-7-10-11-17(23-13-12-20-6)14-21-19(16(5)22)18(9-3)15(4)8-2/h8,17,20H,2,7,9-14H2,1,3-6H3/b18-15-,21-19+
InChIKeyVRGVYOSIYAVGRV-XDSJKDRXSA-N
MW322.49 g/mol
LogP3.72
Rot. Bonds13

About (4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one

(4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one (PubChem CID 170243907) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is (4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one.

Molecular Properties

Compound Name(4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one
PubChem CID170243907
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Name(4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one
SMILESC=C/C(C)=C(CC)\C(=N\CC(CCCC)OCCNC)C(C)=O
InChIInChI=1S/C19H34N2O2/c1-7-10-11-17(23-13-12-20-6)14-21-19(16(5)22)18(9-3)15(4)8-2/h8,17,20H,2,7,9-14H2,1,3-6H3/b18-15-,21-19+
InChIKeyVRGVYOSIYAVGRV-XDSJKDRXSA-N
XLogP3.72
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethyloctan-4-yloxy)-N-methylethanamine
CID 138567524
2-(nonan-5-ylamino)ethyl prop-2-enoate
CID 175488339
butan-2-one;butyl prop-2-enoate
CID 88737685
7,10-dibutoxydeca-1,4-dien-3-one
CID 163031378
2-butoxyhexan-1-ol;tris(ethane-1,2-diol);3-oxobutanoic acid
CID 173046778
(3E)-3-ethylidene-N-methyloct-1-en-4-amine
CID 129132264
tridecan-5-yl prop-2-enoate
CID 141073146
tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)
CID 175987497
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
tributyl(4-prop-2-enoyloxybutyl)phosphanium
CID 18779276
tributyl(2-prop-2-enoyloxyethyl)phosphanium chloride
CID 11221390
4-hydroxyoctyl prop-2-enoate
CID 142754995

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one?
The IUPAC name of (4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one (CID 170243907) is (4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one.
What is the SMILES notation for (4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one?
The canonical SMILES for (4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one is C=C/C(C)=C(CC)\C(=N\CC(CCCC)OCCNC)C(C)=O.
What is the InChIKey of (4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one?
The InChIKey is VRGVYOSIYAVGRV-XDSJKDRXSA-N. The full InChI is InChI=1S/C19H34N2O2/c1-7-10-11-17(23-13-12-20-6)14-21-19(16(5)22)18(9-3)15(4)8-2/h8,17,20H,2,7,9-14H2,1,3-6H3/b18-15-,21-19+.
What are the key properties of (4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one?
(4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one has a molecular weight of 322.49 g/mol, XLogP of 3.72, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-ethyl-5-methyl-3-[2-[2-(methylamino)ethoxy]hexylimino]hepta-4,6-dien-2-one is sourced from PubChem (CID 170243907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).