12-aminododecan-1-ol;2-methylprop-2-enoic acid

C16H33NO3 — CID 175402226

IUPAC12-aminododecan-1-ol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.NCCCCCCCCCCCCO
InChIInChI=1S/C12H27NO.C4H6O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14;1-3(2)4(5)6/h14H,1-13H2;1H2,2H3,(H,5,6)
InChIKeyXIYJTVKZYXWNEP-UHFFFAOYSA-N
MW287.44 g/mol
LogP3.49
Rot. Bonds12

About 12-aminododecan-1-ol;2-methylprop-2-enoic acid

12-aminododecan-1-ol;2-methylprop-2-enoic acid (PubChem CID 175402226) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is 12-aminododecan-1-ol;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name12-aminododecan-1-ol;2-methylprop-2-enoic acid
PubChem CID175402226
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Name12-aminododecan-1-ol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.NCCCCCCCCCCCCO
InChIInChI=1S/C12H27NO.C4H6O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14;1-3(2)4(5)6/h14H,1-13H2;1H2,2H3,(H,5,6)
InChIKeyXIYJTVKZYXWNEP-UHFFFAOYSA-N
XLogP3.49
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylprop-2-enoic acid);octane-1,8-diol
CID 87149429
acetic acid;5-aminopentan-1-ol
CID 71566788
2-methylprop-2-enoic acid;octan-1-ol
CID 174681035
decan-1-ol;2-methylprop-2-enoic acid
CID 174640538
dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)
CID 158703617
aminomethanol;2-methylprop-2-enoic acid
CID 122684678
hexane-1,6-diol;bis(2-methylprop-2-enamide)
CID 122530831
36-aminohexatriacontan-1-ol
CID 87686190
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid)
CID 173132083
bis(ethane-1,2-diol);ethene;2-methylprop-2-enoic acid
CID 173395438
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane
CID 173068798
6-aminohexan-1-ol;hydrochloride
CID 21259387

Frequently Asked Questions

What is the IUPAC name of 12-aminododecan-1-ol;2-methylprop-2-enoic acid?
The IUPAC name of 12-aminododecan-1-ol;2-methylprop-2-enoic acid (CID 175402226) is 12-aminododecan-1-ol;2-methylprop-2-enoic acid.
What is the SMILES notation for 12-aminododecan-1-ol;2-methylprop-2-enoic acid?
The canonical SMILES for 12-aminododecan-1-ol;2-methylprop-2-enoic acid is C=C(C)C(=O)O.NCCCCCCCCCCCCO.
What is the InChIKey of 12-aminododecan-1-ol;2-methylprop-2-enoic acid?
The InChIKey is XIYJTVKZYXWNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO.C4H6O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14;1-3(2)4(5)6/h14H,1-13H2;1H2,2H3,(H,5,6).
What are the key properties of 12-aminododecan-1-ol;2-methylprop-2-enoic acid?
12-aminododecan-1-ol;2-methylprop-2-enoic acid has a molecular weight of 287.44 g/mol, XLogP of 3.49, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-aminododecan-1-ol;2-methylprop-2-enoic acid is sourced from PubChem (CID 175402226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).