2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid

C13H24O6 — CID 113360401

IUPAC2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid
SMILESCCOC(=O)C(CCOCCO)(CC(C)C)C(=O)O
InChIInChI=1S/C13H24O6/c1-4-19-12(17)13(11(15)16,9-10(2)3)5-7-18-8-6-14/h10,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyHCXVRFPKIHLNNN-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.07
Rot. Bonds10

About 2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid

2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid (PubChem CID 113360401) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid
PubChem CID113360401
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid
SMILESCCOC(=O)C(CCOCCO)(CC(C)C)C(=O)O
InChIInChI=1S/C13H24O6/c1-4-19-12(17)13(11(15)16,9-10(2)3)5-7-18-8-6-14/h10,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyHCXVRFPKIHLNNN-UHFFFAOYSA-N
XLogP1.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
2-ethoxycarbonyl-2-ethyl-4-(2-methylpropoxy)butanoic acid
CID 106460140
2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid
CID 113360390
2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
CID 113383104
diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788
5-ethoxy-2-ethoxycarbonyl-4-hydroxy-2-(2-methylpropyl)pentanoic acid
CID 103973962
2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid
CID 106706790
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
CID 103974176
2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974035
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid (CID 113360401) is 2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid is CCOC(=O)C(CCOCCO)(CC(C)C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid?
The InChIKey is HCXVRFPKIHLNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c1-4-19-12(17)13(11(15)16,9-10(2)3)5-7-18-8-6-14/h10,14H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid?
2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid has a molecular weight of 276.33 g/mol, XLogP of 1.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 113360401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).