4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid

C10H16O7 — CID 169311809

IUPAC4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid
SMILESCCOC(=O)OC(C)C(=O)OCCCC(=O)O
InChIInChI=1S/C10H16O7/c1-3-15-10(14)17-7(2)9(13)16-6-4-5-8(11)12/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeySUCOLLVXTQWFRI-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.96
Rot. Bonds7

About 4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid

4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid (PubChem CID 169311809) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid.

Molecular Properties

Compound Name4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid
PubChem CID169311809
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid
SMILESCCOC(=O)OC(C)C(=O)OCCCC(=O)O
InChIInChI=1S/C10H16O7/c1-3-15-10(14)17-7(2)9(13)16-6-4-5-8(11)12/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeySUCOLLVXTQWFRI-UHFFFAOYSA-N
XLogP0.96
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid
CID 169311811
4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid
CID 126736358
ethyl 2-methoxycarbonyloxypropanoate
CID 14620012
4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid
CID 58041440
ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate
CID 58928740
6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid
CID 131853764
ethyl 3-hydroxybutanoate;hexanedioic acid
CID 175499749
ethyl 2-hydroxypropanoate;hexanoic acid
CID 175216225
bis(1-ethoxycarbonyloxyethyl) hexanedioate
CID 87582906
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
ethyl 1-fluoroethyl carbonate
CID 11491942
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid?
The IUPAC name of 4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid (CID 169311809) is 4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid.
What is the SMILES notation for 4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid?
The canonical SMILES for 4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid is CCOC(=O)OC(C)C(=O)OCCCC(=O)O.
What is the InChIKey of 4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid?
The InChIKey is SUCOLLVXTQWFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7/c1-3-15-10(14)17-7(2)9(13)16-6-4-5-8(11)12/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid?
4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid has a molecular weight of 248.23 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid is sourced from PubChem (CID 169311809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).