2-tert-butyl-11-iodoundecanoic acid

C15H29IO2 — CID 88526895

IUPAC2-tert-butyl-11-iodoundecanoic acid
SMILESCC(C)(C)C(CCCCCCCCCI)C(=O)O
InChIInChI=1S/C15H29IO2/c1-15(2,3)13(14(17)18)11-9-7-5-4-6-8-10-12-16/h13H,4-12H2,1-3H3,(H,17,18)
InChIKeyUEOUEYFUWJUWQC-UHFFFAOYSA-N
MW368.30 g/mol
LogP5.29
Rot. Bonds10

About 2-tert-butyl-11-iodoundecanoic acid

2-tert-butyl-11-iodoundecanoic acid (PubChem CID 88526895) has the molecular formula C15H29IO2 and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-tert-butyl-11-iodoundecanoic acid.

Molecular Properties

Compound Name2-tert-butyl-11-iodoundecanoic acid
PubChem CID88526895
Molecular FormulaC15H29IO2
Molecular Weight368.30 g/mol
Exact Mass368.12
IUPAC Name2-tert-butyl-11-iodoundecanoic acid
SMILESCC(C)(C)C(CCCCCCCCCI)C(=O)O
InChIInChI=1S/C15H29IO2/c1-15(2,3)13(14(17)18)11-9-7-5-4-6-8-10-12-16/h13H,4-12H2,1-3H3,(H,17,18)
InChIKeyUEOUEYFUWJUWQC-UHFFFAOYSA-N
XLogP5.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.30
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylicosanedioic acid
CID 138542827
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CID 87586628
2-tert-butyl-6-(methylamino)hexanoic acid
CID 87524878
2-tert-butyl-6,6,6-trifluorohexanoic acid
CID 83137658
2-amino-8-iodooctanoic acid
CID 86114195
2-tert-butyl-5-hydroxyhexanoic acid
CID 22275994
10-iodo-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 142045753
6-(7-azidoheptoxy)-2-tert-butylhexanoic acid
CID 138694284
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
3,3-dimethyl-2-nonylpentanedioic acid
CID 87252473
tetradecyl 2-tert-butylhexadecanoate
CID 174632732

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-11-iodoundecanoic acid?
The IUPAC name of 2-tert-butyl-11-iodoundecanoic acid (CID 88526895) is 2-tert-butyl-11-iodoundecanoic acid.
What is the SMILES notation for 2-tert-butyl-11-iodoundecanoic acid?
The canonical SMILES for 2-tert-butyl-11-iodoundecanoic acid is CC(C)(C)C(CCCCCCCCCI)C(=O)O.
What is the InChIKey of 2-tert-butyl-11-iodoundecanoic acid?
The InChIKey is UEOUEYFUWJUWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29IO2/c1-15(2,3)13(14(17)18)11-9-7-5-4-6-8-10-12-16/h13H,4-12H2,1-3H3,(H,17,18).
What are the key properties of 2-tert-butyl-11-iodoundecanoic acid?
2-tert-butyl-11-iodoundecanoic acid has a molecular weight of 368.30 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-11-iodoundecanoic acid is sourced from PubChem (CID 88526895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).