4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid

C18H36O6 — CID 87513837

IUPAC4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid
SMILESCCCCOC(C)OCCC(CCOC(C)OCCCC)C(=O)O
InChIInChI=1S/C18H36O6/c1-5-7-11-21-15(3)23-13-9-17(18(19)20)10-14-24-16(4)22-12-8-6-2/h15-17H,5-14H2,1-4H3,(H,19,20)
InChIKeyNAIWOWUJYJXVSH-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.83
Rot. Bonds17

About 4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid

4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid (PubChem CID 87513837) has the molecular formula C18H36O6 and a molecular weight of 348.48 g/mol. Its IUPAC name is 4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid.

Molecular Properties

Compound Name4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid
PubChem CID87513837
Molecular FormulaC18H36O6
Molecular Weight348.48 g/mol
Exact Mass348.25
IUPAC Name4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid
SMILESCCCCOC(C)OCCC(CCOC(C)OCCCC)C(=O)O
InChIInChI=1S/C18H36O6/c1-5-7-11-21-15(3)23-13-9-17(18(19)20)10-14-24-16(4)22-12-8-6-2/h15-17H,5-14H2,1-4H3,(H,19,20)
InChIKeyNAIWOWUJYJXVSH-UHFFFAOYSA-N
XLogP3.83
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)
CID 87357285
1-butoxyethoxymethanol
CID 19047949
3-(1-butoxyethoxy)propan-1-ol
CID 54457983
(2S)-2-butoxy-3-methylbutanoic acid
CID 88938476
CID 87702087
CID 87702087
2-(1-undecoxyethoxy)acetic acid
CID 122610996
2-butoxy-3-hydroxybutanoic acid
CID 57027353
2-acetyl-4,4-dibutoxy-3-oxobutanoic acid
CID 150375391
11-butylperoxy-2-propylundecanoic acid
CID 90203586
2-hexylnonanoic acid
CID 18521424
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823

Frequently Asked Questions

What is the IUPAC name of 4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid?
The IUPAC name of 4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid (CID 87513837) is 4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid.
What is the SMILES notation for 4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid?
The canonical SMILES for 4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid is CCCCOC(C)OCCC(CCOC(C)OCCCC)C(=O)O.
What is the InChIKey of 4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid?
The InChIKey is NAIWOWUJYJXVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O6/c1-5-7-11-21-15(3)23-13-9-17(18(19)20)10-14-24-16(4)22-12-8-6-2/h15-17H,5-14H2,1-4H3,(H,19,20).
What are the key properties of 4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid?
4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid has a molecular weight of 348.48 g/mol, XLogP of 3.83, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid is sourced from PubChem (CID 87513837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).