2-amino-2-methyl-3-oxoicos-11-enoic acid

C21H39NO3 — CID 173291281

IUPAC2-amino-2-methyl-3-oxoicos-11-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(C)(N)C(=O)O
InChIInChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)21(2,22)20(24)25/h10-11H,3-9,12-18,22H2,1-2H3,(H,24,25)
InChIKeyVXQQCIIETWDLPQ-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.39
Rot. Bonds17

About 2-amino-2-methyl-3-oxoicos-11-enoic acid

2-amino-2-methyl-3-oxoicos-11-enoic acid (PubChem CID 173291281) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is 2-amino-2-methyl-3-oxoicos-11-enoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-3-oxoicos-11-enoic acid
PubChem CID173291281
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name2-amino-2-methyl-3-oxoicos-11-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(C)(N)C(=O)O
InChIInChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)21(2,22)20(24)25/h10-11H,3-9,12-18,22H2,1-2H3,(H,24,25)
InChIKeyVXQQCIIETWDLPQ-UHFFFAOYSA-N
XLogP5.39
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine
CID 174902182
(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
CID 162469658
19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 54450542
(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915
2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid
CID 6441126
(Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid
CID 87287702
3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride
CID 173062748
(Z)-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]-3-oxoicos-11-enoic acid
CID 172722492
triacont-6-enoic acid
CID 169276816
octadec-9-enamide
CID 75990485
(E)-octadec-8-enoic acid
CID 5282758

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-3-oxoicos-11-enoic acid?
The IUPAC name of 2-amino-2-methyl-3-oxoicos-11-enoic acid (CID 173291281) is 2-amino-2-methyl-3-oxoicos-11-enoic acid.
What is the SMILES notation for 2-amino-2-methyl-3-oxoicos-11-enoic acid?
The canonical SMILES for 2-amino-2-methyl-3-oxoicos-11-enoic acid is CCCCCCCCC=CCCCCCCCC(=O)C(C)(N)C(=O)O.
What is the InChIKey of 2-amino-2-methyl-3-oxoicos-11-enoic acid?
The InChIKey is VXQQCIIETWDLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)21(2,22)20(24)25/h10-11H,3-9,12-18,22H2,1-2H3,(H,24,25).
What are the key properties of 2-amino-2-methyl-3-oxoicos-11-enoic acid?
2-amino-2-methyl-3-oxoicos-11-enoic acid has a molecular weight of 353.55 g/mol, XLogP of 5.39, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-3-oxoicos-11-enoic acid is sourced from PubChem (CID 173291281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).