3-(diethylamino)-2-methylhenicos-2-enoic acid

C26H51NO2 — CID 173010422

IUPAC3-(diethylamino)-2-methylhenicos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCC(=C(C)C(=O)O)N(CC)CC
InChIInChI=1S/C26H51NO2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(24(4)26(28)29)27(6-2)7-3/h5-23H2,1-4H3,(H,28,29)
InChIKeyFBBOJWLJHOURCY-UHFFFAOYSA-N
MW409.70 g/mol
LogP8.34
Rot. Bonds21

About 3-(diethylamino)-2-methylhenicos-2-enoic acid

3-(diethylamino)-2-methylhenicos-2-enoic acid (PubChem CID 173010422) has the molecular formula C26H51NO2 and a molecular weight of 409.70 g/mol. Its IUPAC name is 3-(diethylamino)-2-methylhenicos-2-enoic acid.

Molecular Properties

Compound Name3-(diethylamino)-2-methylhenicos-2-enoic acid
PubChem CID173010422
Molecular FormulaC26H51NO2
Molecular Weight409.70 g/mol
Exact Mass409.39
IUPAC Name3-(diethylamino)-2-methylhenicos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCC(=C(C)C(=O)O)N(CC)CC
InChIInChI=1S/C26H51NO2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(24(4)26(28)29)27(6-2)7-3/h5-23H2,1-4H3,(H,28,29)
InChIKeyFBBOJWLJHOURCY-UHFFFAOYSA-N
XLogP8.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 58.34
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-(dimethylamino)-2-methylnonadec-2-enoic acid
CID 154482732
(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
(E)-3-(dipentylamino)-2-methylpent-2-enoic acid
CID 23166160
(E)-3-fluoro-2-methylundec-2-enoic acid
CID 87728634
(Z)-3-ethyl-2-methylhenicos-2-enoic acid
CID 87705317
N,N-diethyloctadecanamide;propan-1-amine;hydrobromide
CID 174816877
9,10,11,12-tetramethyloctadeca-9,11-dienoic acid
CID 76806265
3-amino-2-methyloct-2-enoic acid
CID 173494416
2-[ethyl(hexadecanoyl)amino]acetic acid
CID 86170642

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-2-methylhenicos-2-enoic acid?
The IUPAC name of 3-(diethylamino)-2-methylhenicos-2-enoic acid (CID 173010422) is 3-(diethylamino)-2-methylhenicos-2-enoic acid.
What is the SMILES notation for 3-(diethylamino)-2-methylhenicos-2-enoic acid?
The canonical SMILES for 3-(diethylamino)-2-methylhenicos-2-enoic acid is CCCCCCCCCCCCCCCCCCC(=C(C)C(=O)O)N(CC)CC.
What is the InChIKey of 3-(diethylamino)-2-methylhenicos-2-enoic acid?
The InChIKey is FBBOJWLJHOURCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(24(4)26(28)29)27(6-2)7-3/h5-23H2,1-4H3,(H,28,29).
What are the key properties of 3-(diethylamino)-2-methylhenicos-2-enoic acid?
3-(diethylamino)-2-methylhenicos-2-enoic acid has a molecular weight of 409.70 g/mol, XLogP of 8.34, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-2-methylhenicos-2-enoic acid is sourced from PubChem (CID 173010422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).