12-aminododecyl 3-hydroxy-2-methylprop-2-enoate

C16H31NO3 — CID 175402225

IUPAC12-aminododecyl 3-hydroxy-2-methylprop-2-enoate
SMILESCC(=CO)C(=O)OCCCCCCCCCCCCN
InChIInChI=1S/C16H31NO3/c1-15(14-18)16(19)20-13-11-9-7-5-3-2-4-6-8-10-12-17/h14,18H,2-13,17H2,1H3
InChIKeyTUDBOHJERBYXJF-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.85
Rot. Bonds13

About 12-aminododecyl 3-hydroxy-2-methylprop-2-enoate

12-aminododecyl 3-hydroxy-2-methylprop-2-enoate (PubChem CID 175402225) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 12-aminododecyl 3-hydroxy-2-methylprop-2-enoate.

Molecular Properties

Compound Name12-aminododecyl 3-hydroxy-2-methylprop-2-enoate
PubChem CID175402225
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name12-aminododecyl 3-hydroxy-2-methylprop-2-enoate
SMILESCC(=CO)C(=O)OCCCCCCCCCCCCN
InChIInChI=1S/C16H31NO3/c1-15(14-18)16(19)20-13-11-9-7-5-3-2-4-6-8-10-12-17/h14,18H,2-13,17H2,1H3
InChIKeyTUDBOHJERBYXJF-UHFFFAOYSA-N
XLogP3.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 3-hydroxy-2-methylprop-2-enoate
CID 141127491
hexadecyl 3-hydroxy-2-methylprop-2-enoate;phosphoric acid
CID 162313802
3-aminopropyl 5-amino-2-methylpent-2-enoate
CID 91562844
undecyl (E)-2-methylbut-2-enoate
CID 91701896
bis(6-aminohexyl) carbonate
CID 87932900
11-acetyloxyundecyl acetate
CID 87784419
18-aminooctadecyl 3-methyl-2-methylidenebutanoate
CID 130298761
9-aminononyl carbamate
CID 87884060
5-(6-aminohexanoylamino)pentyl acetate
CID 88949115
8-aminooctyl 2-methylpropanoate
CID 88886116
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
dodecyl 2-methylhenicos-2-enoate
CID 57172953

Frequently Asked Questions

What is the IUPAC name of 12-aminododecyl 3-hydroxy-2-methylprop-2-enoate?
The IUPAC name of 12-aminododecyl 3-hydroxy-2-methylprop-2-enoate (CID 175402225) is 12-aminododecyl 3-hydroxy-2-methylprop-2-enoate.
What is the SMILES notation for 12-aminododecyl 3-hydroxy-2-methylprop-2-enoate?
The canonical SMILES for 12-aminododecyl 3-hydroxy-2-methylprop-2-enoate is CC(=CO)C(=O)OCCCCCCCCCCCCN.
What is the InChIKey of 12-aminododecyl 3-hydroxy-2-methylprop-2-enoate?
The InChIKey is TUDBOHJERBYXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-15(14-18)16(19)20-13-11-9-7-5-3-2-4-6-8-10-12-17/h14,18H,2-13,17H2,1H3.
What are the key properties of 12-aminododecyl 3-hydroxy-2-methylprop-2-enoate?
12-aminododecyl 3-hydroxy-2-methylprop-2-enoate has a molecular weight of 285.43 g/mol, XLogP of 3.85, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-aminododecyl 3-hydroxy-2-methylprop-2-enoate is sourced from PubChem (CID 175402225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).