4-(2-methyl-5-oxopentoxy)butanoic acid

C10H18O4 — CID 123566601

IUPAC4-(2-methyl-5-oxopentoxy)butanoic acid
SMILESCC(CCC=O)COCCCC(=O)O
InChIInChI=1S/C10H18O4/c1-9(4-2-6-11)8-14-7-3-5-10(12)13/h6,9H,2-5,7-8H2,1H3,(H,12,13)
InChIKeyDTBCLADKSYTCRL-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.48
Rot. Bonds9

About 4-(2-methyl-5-oxopentoxy)butanoic acid

4-(2-methyl-5-oxopentoxy)butanoic acid (PubChem CID 123566601) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-(2-methyl-5-oxopentoxy)butanoic acid.

Molecular Properties

Compound Name4-(2-methyl-5-oxopentoxy)butanoic acid
PubChem CID123566601
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name4-(2-methyl-5-oxopentoxy)butanoic acid
SMILESCC(CCC=O)COCCCC(=O)O
InChIInChI=1S/C10H18O4/c1-9(4-2-6-11)8-14-7-3-5-10(12)13/h6,9H,2-5,7-8H2,1H3,(H,12,13)
InChIKeyDTBCLADKSYTCRL-UHFFFAOYSA-N
XLogP1.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-oxopentoxy)butanoic acid?
The IUPAC name of 4-(2-methyl-5-oxopentoxy)butanoic acid (CID 123566601) is 4-(2-methyl-5-oxopentoxy)butanoic acid.
What is the SMILES notation for 4-(2-methyl-5-oxopentoxy)butanoic acid?
The canonical SMILES for 4-(2-methyl-5-oxopentoxy)butanoic acid is CC(CCC=O)COCCCC(=O)O.
What is the InChIKey of 4-(2-methyl-5-oxopentoxy)butanoic acid?
The InChIKey is DTBCLADKSYTCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-9(4-2-6-11)8-14-7-3-5-10(12)13/h6,9H,2-5,7-8H2,1H3,(H,12,13).
What are the key properties of 4-(2-methyl-5-oxopentoxy)butanoic acid?
4-(2-methyl-5-oxopentoxy)butanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-oxopentoxy)butanoic acid is sourced from PubChem (CID 123566601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).