prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate

C11H18N2O3 — CID 59941749

IUPACprop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate
SMILESCC#COC(=O)C(C)CC(CC)C(=O)NN
InChIInChI=1S/C11H18N2O3/c1-4-6-16-11(15)8(3)7-9(5-2)10(14)13-12/h8-9H,5,7,12H2,1-3H3,(H,13,14)
InChIKeyGLKOXJPHHQWCCL-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.55
Rot. Bonds5

About prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate

prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate (PubChem CID 59941749) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate.

Molecular Properties

Compound Nameprop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate
PubChem CID59941749
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameprop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate
SMILESCC#COC(=O)C(C)CC(CC)C(=O)NN
InChIInChI=1S/C11H18N2O3/c1-4-6-16-11(15)8(3)7-9(5-2)10(14)13-12/h8-9H,5,7,12H2,1-3H3,(H,13,14)
InChIKeyGLKOXJPHHQWCCL-UHFFFAOYSA-N
XLogP0.55
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate?
The IUPAC name of prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate (CID 59941749) is prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate.
What is the SMILES notation for prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate?
The canonical SMILES for prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate is CC#COC(=O)C(C)CC(CC)C(=O)NN.
What is the InChIKey of prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate?
The InChIKey is GLKOXJPHHQWCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-6-16-11(15)8(3)7-9(5-2)10(14)13-12/h8-9H,5,7,12H2,1-3H3,(H,13,14).
What are the key properties of prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate?
prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate has a molecular weight of 226.28 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ynyl 4-(hydrazinecarbonyl)-2-methylhexanoate is sourced from PubChem (CID 59941749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).