3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid

C13H24O5 — CID 18339208

IUPAC3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid
SMILESCCCCOC(=O)C(CC(C)OC)C(C)C(=O)O
InChIInChI=1S/C13H24O5/c1-5-6-7-18-13(16)11(8-9(2)17-4)10(3)12(14)15/h9-11H,5-8H2,1-4H3,(H,14,15)
InChIKeyVXXVHCMZFBAESO-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.09
Rot. Bonds9

About 3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid

3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid (PubChem CID 18339208) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid
PubChem CID18339208
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid
SMILESCCCCOC(=O)C(CC(C)OC)C(C)C(=O)O
InChIInChI=1S/C13H24O5/c1-5-6-7-18-13(16)11(8-9(2)17-4)10(3)12(14)15/h9-11H,5-8H2,1-4H3,(H,14,15)
InChIKeyVXXVHCMZFBAESO-UHFFFAOYSA-N
XLogP2.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid?
The IUPAC name of 3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid (CID 18339208) is 3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid.
What is the SMILES notation for 3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid?
The canonical SMILES for 3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid is CCCCOC(=O)C(CC(C)OC)C(C)C(=O)O.
What is the InChIKey of 3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid?
The InChIKey is VXXVHCMZFBAESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-5-6-7-18-13(16)11(8-9(2)17-4)10(3)12(14)15/h9-11H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid?
3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid has a molecular weight of 260.33 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-5-methoxy-2-methylhexanoic acid is sourced from PubChem (CID 18339208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).