5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid

C14H24O7 — CID 14334932

IUPAC5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid
SMILESCCCCOC(=O)CC(O)(CC(=O)O)C(=O)OCCCC
InChIInChI=1S/C14H24O7/c1-3-5-7-20-12(17)10-14(19,9-11(15)16)13(18)21-8-6-4-2/h19H,3-10H2,1-2H3,(H,15,16)
InChIKeyWBKYGCZSBGEBFP-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.27
Rot. Bonds11

About 5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid

5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid (PubChem CID 14334932) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is 5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid
PubChem CID14334932
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid
SMILESCCCCOC(=O)CC(O)(CC(=O)O)C(=O)OCCCC
InChIInChI=1S/C14H24O7/c1-3-5-7-20-12(17)10-14(19,9-11(15)16)13(18)21-8-6-4-2/h19H,3-10H2,1-2H3,(H,15,16)
InChIKeyWBKYGCZSBGEBFP-UHFFFAOYSA-N
XLogP1.27
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid?
The IUPAC name of 5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid (CID 14334932) is 5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid.
What is the SMILES notation for 5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid?
The canonical SMILES for 5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid is CCCCOC(=O)CC(O)(CC(=O)O)C(=O)OCCCC.
What is the InChIKey of 5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid?
The InChIKey is WBKYGCZSBGEBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O7/c1-3-5-7-20-12(17)10-14(19,9-11(15)16)13(18)21-8-6-4-2/h19H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid?
5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid has a molecular weight of 304.34 g/mol, XLogP of 1.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3-butoxycarbonyl-3-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 14334932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).