2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid

C20H38O9 — CID 87731335

IUPAC2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid
SMILESCCCCOC(C)OC(C)OC(CC(=O)O)(C(=O)O)C(C)OC(C)OCCCC
InChIInChI=1S/C20H38O9/c1-7-9-11-25-15(4)27-14(3)20(19(23)24,13-18(21)22)29-17(6)28-16(5)26-12-10-8-2/h14-17H,7-13H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyAMTWLYXVPGEFBV-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.39
Rot. Bonds18

About 2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid

2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid (PubChem CID 87731335) has the molecular formula C20H38O9 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid
PubChem CID87731335
Molecular FormulaC20H38O9
Molecular Weight422.52 g/mol
Exact Mass422.25
IUPAC Name2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid
SMILESCCCCOC(C)OC(C)OC(CC(=O)O)(C(=O)O)C(C)OC(C)OCCCC
InChIInChI=1S/C20H38O9/c1-7-9-11-25-15(4)27-14(3)20(19(23)24,13-18(21)22)29-17(6)28-16(5)26-12-10-8-2/h14-17H,7-13H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyAMTWLYXVPGEFBV-UHFFFAOYSA-N
XLogP3.39
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid?
The IUPAC name of 2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid (CID 87731335) is 2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid.
What is the SMILES notation for 2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid?
The canonical SMILES for 2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid is CCCCOC(C)OC(C)OC(CC(=O)O)(C(=O)O)C(C)OC(C)OCCCC.
What is the InChIKey of 2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid?
The InChIKey is AMTWLYXVPGEFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O9/c1-7-9-11-25-15(4)27-14(3)20(19(23)24,13-18(21)22)29-17(6)28-16(5)26-12-10-8-2/h14-17H,7-13H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid?
2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid has a molecular weight of 422.52 g/mol, XLogP of 3.39, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-butoxyethoxy)ethoxy]-2-[1-(1-butoxyethoxy)ethyl]butanedioic acid is sourced from PubChem (CID 87731335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).