4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid

C14H22O9 — CID 169311811

IUPAC4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid
SMILESCCOC(=O)OC(C)C(=O)OCCCC(=O)OCCCC(=O)O
InChIInChI=1S/C14H22O9/c1-3-20-14(19)23-10(2)13(18)22-9-5-7-12(17)21-8-4-6-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyPFUDCFZKNRKIKN-UHFFFAOYSA-N
MW334.32 g/mol
LogP1.28
Rot. Bonds11

About 4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid

4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid (PubChem CID 169311811) has the molecular formula C14H22O9 and a molecular weight of 334.32 g/mol. Its IUPAC name is 4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid
PubChem CID169311811
Molecular FormulaC14H22O9
Molecular Weight334.32 g/mol
Exact Mass334.13
IUPAC Name4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid
SMILESCCOC(=O)OC(C)C(=O)OCCCC(=O)OCCCC(=O)O
InChIInChI=1S/C14H22O9/c1-3-20-14(19)23-10(2)13(18)22-9-5-7-12(17)21-8-4-6-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyPFUDCFZKNRKIKN-UHFFFAOYSA-N
XLogP1.28
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-ethoxycarbonyloxypropanoyloxy)butanoic acid
CID 169311809
4-[2-(2-acetamidoacetyl)oxypropanoyloxy]butanoic acid
CID 126736358
5-(3-ethoxy-3-oxopropoxy)-5-oxopentanoic acid
CID 150155538
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
9-(3-ethoxy-3-oxopropoxy)-9-oxononanoic acid
CID 152519011
nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate
CID 175591452
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
23-ethoxy-23-oxotricosanoic acid
CID 67326593
4-(4-hydroxypentanoyloxy)butanoic acid
CID 57030364
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
decanedioic acid;dibutyl hexanedioate
CID 126582409
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid?
The IUPAC name of 4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid (CID 169311811) is 4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid.
What is the SMILES notation for 4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid?
The canonical SMILES for 4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid is CCOC(=O)OC(C)C(=O)OCCCC(=O)OCCCC(=O)O.
What is the InChIKey of 4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid?
The InChIKey is PFUDCFZKNRKIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O9/c1-3-20-14(19)23-10(2)13(18)22-9-5-7-12(17)21-8-4-6-11(15)16/h10H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid?
4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid has a molecular weight of 334.32 g/mol, XLogP of 1.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethoxycarbonyloxypropanoyloxy)butanoyloxy]butanoic acid is sourced from PubChem (CID 169311811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).