3-(dimethylamino)-2-methylnonadec-2-enoic acid

C22H43NO2 — CID 154482732

IUPAC3-(dimethylamino)-2-methylnonadec-2-enoic acid
SMILESCCCCCCCCCCCCCCCCC(=C(C)C(=O)O)N(C)C
InChIInChI=1S/C22H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23(3)4)20(2)22(24)25/h5-19H2,1-4H3,(H,24,25)
InChIKeySXLQNCRWKJNBLM-UHFFFAOYSA-N
MW353.59 g/mol
LogP6.78
Rot. Bonds17

About 3-(dimethylamino)-2-methylnonadec-2-enoic acid

3-(dimethylamino)-2-methylnonadec-2-enoic acid (PubChem CID 154482732) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is 3-(dimethylamino)-2-methylnonadec-2-enoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-2-methylnonadec-2-enoic acid
PubChem CID154482732
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Name3-(dimethylamino)-2-methylnonadec-2-enoic acid
SMILESCCCCCCCCCCCCCCCCC(=C(C)C(=O)O)N(C)C
InChIInChI=1S/C22H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23(3)4)20(2)22(24)25/h5-19H2,1-4H3,(H,24,25)
InChIKeySXLQNCRWKJNBLM-UHFFFAOYSA-N
XLogP6.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.78
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

(E)-3-(dimethylamino)-2-methyltridec-2-enoic acid
CID 87206678
3-(diethylamino)-2-methylhenicos-2-enoic acid
CID 173010422
(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162
3-(dimethylamino)-2-methylpent-2-enoic acid
CID 57208112
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
(E)-3-fluoro-2-methylundec-2-enoic acid
CID 87728634
(Z)-3-ethyl-2-methylhenicos-2-enoic acid
CID 87705317
N,N-dimethylmethanamine;octanoic acid
CID 173098896
N,N-dimethyldecanamide;N,N-dimethyloctanamide
CID 155099591
3-amino-2-methyloct-2-enoic acid
CID 173494416
9,10,11,12-tetramethyloctadeca-9,11-dienoic acid
CID 76806265

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-methylnonadec-2-enoic acid?
The IUPAC name of 3-(dimethylamino)-2-methylnonadec-2-enoic acid (CID 154482732) is 3-(dimethylamino)-2-methylnonadec-2-enoic acid.
What is the SMILES notation for 3-(dimethylamino)-2-methylnonadec-2-enoic acid?
The canonical SMILES for 3-(dimethylamino)-2-methylnonadec-2-enoic acid is CCCCCCCCCCCCCCCCC(=C(C)C(=O)O)N(C)C.
What is the InChIKey of 3-(dimethylamino)-2-methylnonadec-2-enoic acid?
The InChIKey is SXLQNCRWKJNBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23(3)4)20(2)22(24)25/h5-19H2,1-4H3,(H,24,25).
What are the key properties of 3-(dimethylamino)-2-methylnonadec-2-enoic acid?
3-(dimethylamino)-2-methylnonadec-2-enoic acid has a molecular weight of 353.59 g/mol, XLogP of 6.78, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-methylnonadec-2-enoic acid is sourced from PubChem (CID 154482732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).