(9-imino-7-oxoundecyl) 2-methylprop-2-enoate

C15H25NO3 — CID 163981172

IUPAC(9-imino-7-oxoundecyl) 2-methylprop-2-enoate
SMILES[H]/N=C(\CC)CC(=O)CCCCCCOC(=O)C(=C)C
InChIInChI=1S/C15H25NO3/c1-4-13(16)11-14(17)9-7-5-6-8-10-19-15(18)12(2)3/h16H,2,4-11H2,1,3H3/b16-13+
InChIKeySYMLNLQBHNSLDE-DTQAZKPQSA-N
MW267.37 g/mol
LogP3.45
Rot. Bonds11

About (9-imino-7-oxoundecyl) 2-methylprop-2-enoate

(9-imino-7-oxoundecyl) 2-methylprop-2-enoate (PubChem CID 163981172) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is (9-imino-7-oxoundecyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(9-imino-7-oxoundecyl) 2-methylprop-2-enoate
PubChem CID163981172
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name(9-imino-7-oxoundecyl) 2-methylprop-2-enoate
SMILES[H]/N=C(\CC)CC(=O)CCCCCCOC(=O)C(=C)C
InChIInChI=1S/C15H25NO3/c1-4-13(16)11-14(17)9-7-5-6-8-10-19-15(18)12(2)3/h16H,2,4-11H2,1,3H3/b16-13+
InChIKeySYMLNLQBHNSLDE-DTQAZKPQSA-N
XLogP3.45
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
[7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate
CID 87413355
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
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 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 161498189
(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate
CID 87973462
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
[(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate
CID 141330301

Frequently Asked Questions

What is the IUPAC name of (9-imino-7-oxoundecyl) 2-methylprop-2-enoate?
The IUPAC name of (9-imino-7-oxoundecyl) 2-methylprop-2-enoate (CID 163981172) is (9-imino-7-oxoundecyl) 2-methylprop-2-enoate.
What is the SMILES notation for (9-imino-7-oxoundecyl) 2-methylprop-2-enoate?
The canonical SMILES for (9-imino-7-oxoundecyl) 2-methylprop-2-enoate is [H]/N=C(\CC)CC(=O)CCCCCCOC(=O)C(=C)C.
What is the InChIKey of (9-imino-7-oxoundecyl) 2-methylprop-2-enoate?
The InChIKey is SYMLNLQBHNSLDE-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H25NO3/c1-4-13(16)11-14(17)9-7-5-6-8-10-19-15(18)12(2)3/h16H,2,4-11H2,1,3H3/b16-13+.
What are the key properties of (9-imino-7-oxoundecyl) 2-methylprop-2-enoate?
(9-imino-7-oxoundecyl) 2-methylprop-2-enoate has a molecular weight of 267.37 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-imino-7-oxoundecyl) 2-methylprop-2-enoate is sourced from PubChem (CID 163981172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).