4-tert-butylundecanoic acid

C15H30O2 — CID 175010843

IUPAC4-tert-butylundecanoic acid
SMILESCCCCCCCC(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C15H30O2/c1-5-6-7-8-9-10-13(15(2,3)4)11-12-14(16)17/h13H,5-12H2,1-4H3,(H,16,17)
InChIKeyAHXPNBNBPFGTMJ-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.87
Rot. Bonds9

About 4-tert-butylundecanoic acid

4-tert-butylundecanoic acid (PubChem CID 175010843) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 4-tert-butylundecanoic acid.

Molecular Properties

Compound Name4-tert-butylundecanoic acid
PubChem CID175010843
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name4-tert-butylundecanoic acid
SMILESCCCCCCCC(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C15H30O2/c1-5-6-7-8-9-10-13(15(2,3)4)11-12-14(16)17/h13H,5-12H2,1-4H3,(H,16,17)
InChIKeyAHXPNBNBPFGTMJ-UHFFFAOYSA-N
XLogP4.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(trifluoromethyl)decanoic acid
CID 88597361
9-tert-butylhenicosane
CID 150708915
4-[tri(propan-2-yloxy)methyl]dodecanoic acid
CID 151455459
6-tert-butylundecane
CID 90714582
2-(2-tert-butyloctyl)propanedioic acid
CID 139415560
2-heptylpentanedioic acid
CID 18353896
4-decyl-11-pentylnonadecanoic acid
CID 57279723
9-tert-butyl-14-octyldocosane
CID 166495626
6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid
CID 174764133
icosane-1,3,7-tricarboxylic acid
CID 141268495
potassium;2-(2-tert-butyldecyl)propanedioic acid;hydride
CID 174967968
4-hydroxyhexadecanoic acid
CID 5282904

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylundecanoic acid?
The IUPAC name of 4-tert-butylundecanoic acid (CID 175010843) is 4-tert-butylundecanoic acid.
What is the SMILES notation for 4-tert-butylundecanoic acid?
The canonical SMILES for 4-tert-butylundecanoic acid is CCCCCCCC(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 4-tert-butylundecanoic acid?
The InChIKey is AHXPNBNBPFGTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-5-6-7-8-9-10-13(15(2,3)4)11-12-14(16)17/h13H,5-12H2,1-4H3,(H,16,17).
What are the key properties of 4-tert-butylundecanoic acid?
4-tert-butylundecanoic acid has a molecular weight of 242.40 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylundecanoic acid is sourced from PubChem (CID 175010843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).