3-(2-aminoethyl)-2-hexyloct-2-enoic acid

C16H31NO2 — CID 154478016

IUPAC3-(2-aminoethyl)-2-hexyloct-2-enoic acid
SMILESCCCCCCC(C(=O)O)=C(CCN)CCCCC
InChIInChI=1S/C16H31NO2/c1-3-5-7-9-11-15(16(18)19)14(12-13-17)10-8-6-4-2/h3-13,17H2,1-2H3,(H,18,19)
InChIKeyDLMXFVQZININAC-UHFFFAOYSA-N
MW269.43 g/mol
LogP4.27
Rot. Bonds12

About 3-(2-aminoethyl)-2-hexyloct-2-enoic acid

3-(2-aminoethyl)-2-hexyloct-2-enoic acid (PubChem CID 154478016) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 3-(2-aminoethyl)-2-hexyloct-2-enoic acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-2-hexyloct-2-enoic acid
PubChem CID154478016
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name3-(2-aminoethyl)-2-hexyloct-2-enoic acid
SMILESCCCCCCC(C(=O)O)=C(CCN)CCCCC
InChIInChI=1S/C16H31NO2/c1-3-5-7-9-11-15(16(18)19)14(12-13-17)10-8-6-4-2/h3-13,17H2,1-2H3,(H,18,19)
InChIKeyDLMXFVQZININAC-UHFFFAOYSA-N
XLogP4.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.27
H-Bond Donors ≤ 52
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

(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370
3-ethyl-2-hexyloctadec-2-enoic acid
CID 87170492
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
2,3-diethylnon-2-enoic acid
CID 150517342
(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
CID 174957233
(2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid
CID 175932047
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
2-butan-2-ylideneoctanoic acid
CID 173391437
2-nonan-5-ylidenebutanedioic acid
CID 54018496
(E)-5-chloro-5-hydroxy-2-methylhex-2-enoic acid;2,3-didecyltridec-2-enoic acid
CID 87590945

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-2-hexyloct-2-enoic acid?
The IUPAC name of 3-(2-aminoethyl)-2-hexyloct-2-enoic acid (CID 154478016) is 3-(2-aminoethyl)-2-hexyloct-2-enoic acid.
What is the SMILES notation for 3-(2-aminoethyl)-2-hexyloct-2-enoic acid?
The canonical SMILES for 3-(2-aminoethyl)-2-hexyloct-2-enoic acid is CCCCCCC(C(=O)O)=C(CCN)CCCCC.
What is the InChIKey of 3-(2-aminoethyl)-2-hexyloct-2-enoic acid?
The InChIKey is DLMXFVQZININAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-3-5-7-9-11-15(16(18)19)14(12-13-17)10-8-6-4-2/h3-13,17H2,1-2H3,(H,18,19).
What are the key properties of 3-(2-aminoethyl)-2-hexyloct-2-enoic acid?
3-(2-aminoethyl)-2-hexyloct-2-enoic acid has a molecular weight of 269.43 g/mol, XLogP of 4.27, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-2-hexyloct-2-enoic acid is sourced from PubChem (CID 154478016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).