(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate

C17H32N2O3 — CID 87973462

IUPAC(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCC(=O)NN
InChIInChI=1S/C17H32N2O3/c1-15(2)17(21)22-14-12-10-8-6-4-3-5-7-9-11-13-16(20)19-18/h1,3-14,18H2,2H3,(H,19,20)
InChIKeyCLHJXOGRBJBJBK-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.39
Rot. Bonds14

About (13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate

(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate (PubChem CID 87973462) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is (13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate
PubChem CID87973462
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCC(=O)NN
InChIInChI=1S/C17H32N2O3/c1-15(2)17(21)22-14-12-10-8-6-4-3-5-7-9-11-13-16(20)19-18/h1,3-14,18H2,2H3,(H,19,20)
InChIKeyCLHJXOGRBJBJBK-UHFFFAOYSA-N
XLogP3.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate
CID 87413355
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
10-[3-(2-methylprop-2-enoyloxy)propylamino]-10-oxodecanoic acid
CID 118143869
8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid
CID 118143504
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
octatetracontyl 2-methylprop-2-enoate
CID 141233444
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817

Frequently Asked Questions

What is the IUPAC name of (13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate?
The IUPAC name of (13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate (CID 87973462) is (13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate.
What is the SMILES notation for (13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate?
The canonical SMILES for (13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCC(=O)NN.
What is the InChIKey of (13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate?
The InChIKey is CLHJXOGRBJBJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-15(2)17(21)22-14-12-10-8-6-4-3-5-7-9-11-13-16(20)19-18/h1,3-14,18H2,2H3,(H,19,20).
What are the key properties of (13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate?
(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate has a molecular weight of 312.45 g/mol, XLogP of 3.39, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate is sourced from PubChem (CID 87973462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).