(E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one

C12H18N2O — CID 23269719

IUPAC(E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one
SMILESCC#CC(=O)/C=C(\C)N/N=C(\C)C(C)C
InChIInChI=1S/C12H18N2O/c1-6-7-12(15)8-10(4)13-14-11(5)9(2)3/h8-9,13H,1-5H3/b10-8+,14-11+
InChIKeyAQBCYYCOPXJNTI-BOTKGMRRSA-N
MW206.29 g/mol
LogP2.10
Rot. Bonds4

About (E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one

(E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one (PubChem CID 23269719) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one.

Molecular Properties

Compound Name(E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one
PubChem CID23269719
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one
SMILESCC#CC(=O)/C=C(\C)N/N=C(\C)C(C)C
InChIInChI=1S/C12H18N2O/c1-6-7-12(15)8-10(4)13-14-11(5)9(2)3/h8-9,13H,1-5H3/b10-8+,14-11+
InChIKeyAQBCYYCOPXJNTI-BOTKGMRRSA-N
XLogP2.10
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-4-oxohept-2-en-5-ynal
CID 54249515
2-[[(Z)-4-oxopent-2-en-2-yl]amino]guanidine
CID 6420456
N-[(Z)-3-methylbutan-2-ylideneamino]nonanamide
CID 6005441
(3-methylbutan-2-ylideneamino)thiourea
CID 4209785
6-ethyloct-5-en-2-yn-4-one
CID 14225528
N-(3-methylbutan-2-ylideneamino)cyclohexanecarboxamide
CID 3453081
(E)-hept-2-en-5-yn-4-one
CID 10510823
N-(3-methylbutan-2-ylideneamino)-3-phenylpropanamide
CID 3516121
[[(Z)-2,5,6-trimethylhept-4-en-3-ylidene]amino]urea
CID 5380500
4-ethoxy-N-(3-methylbutan-2-ylideneamino)benzamide
CID 4315276
2,3-dimethylhept-2-en-5-yn-4-one
CID 10419236
N-[(E)-3-methylbutan-2-ylideneamino]-2-(2,4,5-tribromoanilino)acetamide
CID 46501976

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one?
The IUPAC name of (E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one (CID 23269719) is (E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one.
What is the SMILES notation for (E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one?
The canonical SMILES for (E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one is CC#CC(=O)/C=C(\C)N/N=C(\C)C(C)C.
What is the InChIKey of (E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one?
The InChIKey is AQBCYYCOPXJNTI-BOTKGMRRSA-N. The full InChI is InChI=1S/C12H18N2O/c1-6-7-12(15)8-10(4)13-14-11(5)9(2)3/h8-9,13H,1-5H3/b10-8+,14-11+.
What are the key properties of (E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one?
(E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one has a molecular weight of 206.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one is sourced from PubChem (CID 23269719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).