4-butoxycarbonyl-2,2-dimethylhexanoic acid

C13H24O4 — CID 20669752

IUPAC4-butoxycarbonyl-2,2-dimethylhexanoic acid
SMILESCCCCOC(=O)C(CC)CC(C)(C)C(=O)O
InChIInChI=1S/C13H24O4/c1-5-7-8-17-11(14)10(6-2)9-13(3,4)12(15)16/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeyIZCUJYUMEFHWCO-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.86
Rot. Bonds8

About 4-butoxycarbonyl-2,2-dimethylhexanoic acid

4-butoxycarbonyl-2,2-dimethylhexanoic acid (PubChem CID 20669752) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-butoxycarbonyl-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name4-butoxycarbonyl-2,2-dimethylhexanoic acid
PubChem CID20669752
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name4-butoxycarbonyl-2,2-dimethylhexanoic acid
SMILESCCCCOC(=O)C(CC)CC(C)(C)C(=O)O
InChIInChI=1S/C13H24O4/c1-5-7-8-17-11(14)10(6-2)9-13(3,4)12(15)16/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeyIZCUJYUMEFHWCO-UHFFFAOYSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonyl-2,2-dimethylhexanoic acid?
The IUPAC name of 4-butoxycarbonyl-2,2-dimethylhexanoic acid (CID 20669752) is 4-butoxycarbonyl-2,2-dimethylhexanoic acid.
What is the SMILES notation for 4-butoxycarbonyl-2,2-dimethylhexanoic acid?
The canonical SMILES for 4-butoxycarbonyl-2,2-dimethylhexanoic acid is CCCCOC(=O)C(CC)CC(C)(C)C(=O)O.
What is the InChIKey of 4-butoxycarbonyl-2,2-dimethylhexanoic acid?
The InChIKey is IZCUJYUMEFHWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-7-8-17-11(14)10(6-2)9-13(3,4)12(15)16/h10H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 4-butoxycarbonyl-2,2-dimethylhexanoic acid?
4-butoxycarbonyl-2,2-dimethylhexanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycarbonyl-2,2-dimethylhexanoic acid is sourced from PubChem (CID 20669752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).