11-(aziridin-1-yl)-2-methylundec-2-enoic acid

C14H25NO2 — CID 123246956

IUPAC11-(aziridin-1-yl)-2-methylundec-2-enoic acid
SMILESCC(=CCCCCCCCCN1CC1)C(=O)O
InChIInChI=1S/C14H25NO2/c1-13(14(16)17)9-7-5-3-2-4-6-8-10-15-11-12-15/h9H,2-8,10-12H2,1H3,(H,16,17)
InChIKeyVJICTGQXALPFIQ-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.06
Rot. Bonds10

About 11-(aziridin-1-yl)-2-methylundec-2-enoic acid

11-(aziridin-1-yl)-2-methylundec-2-enoic acid (PubChem CID 123246956) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 11-(aziridin-1-yl)-2-methylundec-2-enoic acid.

Molecular Properties

Compound Name11-(aziridin-1-yl)-2-methylundec-2-enoic acid
PubChem CID123246956
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name11-(aziridin-1-yl)-2-methylundec-2-enoic acid
SMILESCC(=CCCCCCCCCN1CC1)C(=O)O
InChIInChI=1S/C14H25NO2/c1-13(14(16)17)9-7-5-3-2-4-6-8-10-15-11-12-15/h9H,2-8,10-12H2,1H3,(H,16,17)
InChIKeyVJICTGQXALPFIQ-UHFFFAOYSA-N
XLogP3.06
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.06
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
(E)-2-methylnon-2-enedioic acid
CID 87072449
8-amino-2-methyloct-2-enoic acid
CID 90963841
(E)-7-bromo-2-methylhept-2-enoic acid
CID 87183825
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
2-methylhenicosa-2,12-dienoic acid
CID 73411111
(E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid
CID 87113705
2-methyl-6-sulfinohex-2-enoic acid
CID 91087670
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780

Frequently Asked Questions

What is the IUPAC name of 11-(aziridin-1-yl)-2-methylundec-2-enoic acid?
The IUPAC name of 11-(aziridin-1-yl)-2-methylundec-2-enoic acid (CID 123246956) is 11-(aziridin-1-yl)-2-methylundec-2-enoic acid.
What is the SMILES notation for 11-(aziridin-1-yl)-2-methylundec-2-enoic acid?
The canonical SMILES for 11-(aziridin-1-yl)-2-methylundec-2-enoic acid is CC(=CCCCCCCCCN1CC1)C(=O)O.
What is the InChIKey of 11-(aziridin-1-yl)-2-methylundec-2-enoic acid?
The InChIKey is VJICTGQXALPFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-13(14(16)17)9-7-5-3-2-4-6-8-10-15-11-12-15/h9H,2-8,10-12H2,1H3,(H,16,17).
What are the key properties of 11-(aziridin-1-yl)-2-methylundec-2-enoic acid?
11-(aziridin-1-yl)-2-methylundec-2-enoic acid has a molecular weight of 239.36 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(aziridin-1-yl)-2-methylundec-2-enoic acid is sourced from PubChem (CID 123246956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).