(E)-3-(dioctylamino)-2-methylprop-2-enoic acid

C20H39NO2 — CID 87503772

IUPAC(E)-3-(dioctylamino)-2-methylprop-2-enoic acid
SMILESCCCCCCCCN(/C=C(\C)C(=O)O)CCCCCCCC
InChIInChI=1S/C20H39NO2/c1-4-6-8-10-12-14-16-21(18-19(3)20(22)23)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3,(H,22,23)/b19-18+
InChIKeyFCNWNLMBSQRNAI-VHEBQXMUSA-N
MW325.54 g/mol
LogP6.00
Rot. Bonds16

About (E)-3-(dioctylamino)-2-methylprop-2-enoic acid

(E)-3-(dioctylamino)-2-methylprop-2-enoic acid (PubChem CID 87503772) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is (E)-3-(dioctylamino)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(dioctylamino)-2-methylprop-2-enoic acid
PubChem CID87503772
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name(E)-3-(dioctylamino)-2-methylprop-2-enoic acid
SMILESCCCCCCCCN(/C=C(\C)C(=O)O)CCCCCCCC
InChIInChI=1S/C20H39NO2/c1-4-6-8-10-12-14-16-21(18-19(3)20(22)23)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3,(H,22,23)/b19-18+
InChIKeyFCNWNLMBSQRNAI-VHEBQXMUSA-N
XLogP6.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

acetic acid;N,N-didodecyldodecan-1-amine
CID 173289762
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
hexadecyl(methyl)carbamic acid
CID 15173799
acetic acid;nonane
CID 174272180
acetic acid;decane
CID 172853582
icosane;oxalic acid
CID 175691290
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
N-decyl-N-dodecylformamide
CID 174803125
N-hexyl-N-octylformamide
CID 169189817
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dioctylamino)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(dioctylamino)-2-methylprop-2-enoic acid (CID 87503772) is (E)-3-(dioctylamino)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(dioctylamino)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(dioctylamino)-2-methylprop-2-enoic acid is CCCCCCCCN(/C=C(\C)C(=O)O)CCCCCCCC.
What is the InChIKey of (E)-3-(dioctylamino)-2-methylprop-2-enoic acid?
The InChIKey is FCNWNLMBSQRNAI-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H39NO2/c1-4-6-8-10-12-14-16-21(18-19(3)20(22)23)17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3,(H,22,23)/b19-18+.
What are the key properties of (E)-3-(dioctylamino)-2-methylprop-2-enoic acid?
(E)-3-(dioctylamino)-2-methylprop-2-enoic acid has a molecular weight of 325.54 g/mol, XLogP of 6.00, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dioctylamino)-2-methylprop-2-enoic acid is sourced from PubChem (CID 87503772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).