(E)-2-(dimethylamino)icos-3-enoic acid

C22H43NO2 — CID 87586189

IUPAC(E)-2-(dimethylamino)icos-3-enoic acid
SMILESCCCCCCCCCCCCCCCC/C=C/C(C(=O)O)N(C)C
InChIInChI=1S/C22H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)25)23(2)3/h19-21H,4-18H2,1-3H3,(H,24,25)/b20-19+
InChIKeyXTDKKVFVCOHPRL-FMQUCBEESA-N
MW353.59 g/mol
LogP6.43
Rot. Bonds18

About (E)-2-(dimethylamino)icos-3-enoic acid

(E)-2-(dimethylamino)icos-3-enoic acid (PubChem CID 87586189) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is (E)-2-(dimethylamino)icos-3-enoic acid.

Molecular Properties

Compound Name(E)-2-(dimethylamino)icos-3-enoic acid
PubChem CID87586189
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Name(E)-2-(dimethylamino)icos-3-enoic acid
SMILESCCCCCCCCCCCCCCCC/C=C/C(C(=O)O)N(C)C
InChIInChI=1S/C22H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)25)23(2)3/h19-21H,4-18H2,1-3H3,(H,24,25)/b20-19+
InChIKeyXTDKKVFVCOHPRL-FMQUCBEESA-N
XLogP6.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-non-1-enyl]propanedioic acid
CID 156873732
2-[(Z)-pentadec-1-enyl]propanedioic acid
CID 156873718
2-[(Z)-oct-1-enyl]propanedioic acid
CID 156873601
2-[(E)-dodec-1-enyl]propanedioic acid
CID 22107420
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698
2-[(E)-dec-2-enyl]propanedioic acid
CID 156873573
2-[(Z)-oct-2-enyl]propanedioic acid
CID 156873558
(E)-2-ethylnon-3-enoic acid
CID 166071468
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-tetradec-1-enylbutanedioic acid
CID 3018655

Frequently Asked Questions

What is the IUPAC name of (E)-2-(dimethylamino)icos-3-enoic acid?
The IUPAC name of (E)-2-(dimethylamino)icos-3-enoic acid (CID 87586189) is (E)-2-(dimethylamino)icos-3-enoic acid.
What is the SMILES notation for (E)-2-(dimethylamino)icos-3-enoic acid?
The canonical SMILES for (E)-2-(dimethylamino)icos-3-enoic acid is CCCCCCCCCCCCCCCC/C=C/C(C(=O)O)N(C)C.
What is the InChIKey of (E)-2-(dimethylamino)icos-3-enoic acid?
The InChIKey is XTDKKVFVCOHPRL-FMQUCBEESA-N. The full InChI is InChI=1S/C22H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22(24)25)23(2)3/h19-21H,4-18H2,1-3H3,(H,24,25)/b20-19+.
What are the key properties of (E)-2-(dimethylamino)icos-3-enoic acid?
(E)-2-(dimethylamino)icos-3-enoic acid has a molecular weight of 353.59 g/mol, XLogP of 6.43, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(dimethylamino)icos-3-enoic acid is sourced from PubChem (CID 87586189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).