2-ethoxy-7-oxoheptanoic acid

C9H16O4 — CID 141127524

IUPAC2-ethoxy-7-oxoheptanoic acid
SMILESCCOC(CCCCC=O)C(=O)O
InChIInChI=1S/C9H16O4/c1-2-13-8(9(11)12)6-4-3-5-7-10/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyJJGLMWQUBNZGCV-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.24
Rot. Bonds8

About 2-ethoxy-7-oxoheptanoic acid

2-ethoxy-7-oxoheptanoic acid (PubChem CID 141127524) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-ethoxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name2-ethoxy-7-oxoheptanoic acid
PubChem CID141127524
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-ethoxy-7-oxoheptanoic acid
SMILESCCOC(CCCCC=O)C(=O)O
InChIInChI=1S/C9H16O4/c1-2-13-8(9(11)12)6-4-3-5-7-10/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyJJGLMWQUBNZGCV-UHFFFAOYSA-N
XLogP1.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.24
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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Related Compounds

2-ethoxyicosanoic acid
CID 86106777
2-(2-bromo-3-oxopropoxy)octanoic acid
CID 87701125
4-bromo-2-ethoxybutanoic acid
CID 174871505
2-amino-6-oxohexanoic acid;1,1-diethoxyethane
CID 87538679
ethane-1,2-diamine;2-(10-oxodecanoyloxy)octadecanoic acid
CID 142714951
2-ethoxy-4-(2-methylpropoxy)butanoic acid
CID 63074828
2-decoxydecanoic acid
CID 152638766
4-(diethylamino)-2-ethoxybutanoic acid
CID 63068058
(2R)-2-ethoxybutanedioic acid
CID 101245963
4-[butyl(methyl)amino]-2-ethoxybutanoic acid
CID 63069285
(Z)-2-methoxyoctadec-9-enoic acid
CID 46235517
2,7-dimethoxyoctanedioic acid
CID 22717305

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-7-oxoheptanoic acid?
The IUPAC name of 2-ethoxy-7-oxoheptanoic acid (CID 141127524) is 2-ethoxy-7-oxoheptanoic acid.
What is the SMILES notation for 2-ethoxy-7-oxoheptanoic acid?
The canonical SMILES for 2-ethoxy-7-oxoheptanoic acid is CCOC(CCCCC=O)C(=O)O.
What is the InChIKey of 2-ethoxy-7-oxoheptanoic acid?
The InChIKey is JJGLMWQUBNZGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-13-8(9(11)12)6-4-3-5-7-10/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-ethoxy-7-oxoheptanoic acid?
2-ethoxy-7-oxoheptanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-7-oxoheptanoic acid is sourced from PubChem (CID 141127524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).