2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid

C14H26O5 — CID 113360424

IUPAC2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid
SMILESCCCC(CCOC(C)(C)C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C14H26O5/c1-6-8-14(11(15)16,12(17)18-7-2)9-10-19-13(3,4)5/h6-10H2,1-5H3,(H,15,16)
InChIKeyRITKFWDJVVVCPD-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.63
Rot. Bonds8

About 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid

2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid (PubChem CID 113360424) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid
PubChem CID113360424
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid
SMILESCCCC(CCOC(C)(C)C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C14H26O5/c1-6-8-14(11(15)16,12(17)18-7-2)9-10-19-13(3,4)5/h6-10H2,1-5H3,(H,15,16)
InChIKeyRITKFWDJVVVCPD-UHFFFAOYSA-N
XLogP2.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 170992960
2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
CID 103974106
2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
CID 103974178
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
2-ethoxycarbonyl-2-propylhex-4-ynoic acid
CID 103974202
diethyl 2-(2-butoxyethyl)-2-propylpropanedioate
CID 103972819
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
CID 103974176
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
CID 103974066
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820
2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid
CID 103974212

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid (CID 113360424) is 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid is CCCC(CCOC(C)(C)C)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid?
The InChIKey is RITKFWDJVVVCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-6-8-14(11(15)16,12(17)18-7-2)9-10-19-13(3,4)5/h6-10H2,1-5H3,(H,15,16).
What are the key properties of 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid?
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid is sourced from PubChem (CID 113360424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).