1-(2,2,2-tributoxyethoxy)butane

C18H38O4 — CID 22497746

IUPAC1-(2,2,2-tributoxyethoxy)butane
SMILESCCCCOCC(OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C18H38O4/c1-5-9-13-19-17-18(20-14-10-6-2,21-15-11-7-3)22-16-12-8-4/h5-17H2,1-4H3
InChIKeyQVZXXTXCNVJKAV-UHFFFAOYSA-N
MW318.50 g/mol
LogP4.91
Rot. Bonds17

About 1-(2,2,2-tributoxyethoxy)butane

1-(2,2,2-tributoxyethoxy)butane (PubChem CID 22497746) has the molecular formula C18H38O4 and a molecular weight of 318.50 g/mol. Its IUPAC name is 1-(2,2,2-tributoxyethoxy)butane.

Molecular Properties

Compound Name1-(2,2,2-tributoxyethoxy)butane
PubChem CID22497746
Molecular FormulaC18H38O4
Molecular Weight318.50 g/mol
Exact Mass318.28
IUPAC Name1-(2,2,2-tributoxyethoxy)butane
SMILESCCCCOCC(OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C18H38O4/c1-5-9-13-19-17-18(20-14-10-6-2,21-15-11-7-3)22-16-12-8-4/h5-17H2,1-4H3
InChIKeyQVZXXTXCNVJKAV-UHFFFAOYSA-N
XLogP4.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2,2,2-tributoxyethoxy)butane?
The IUPAC name of 1-(2,2,2-tributoxyethoxy)butane (CID 22497746) is 1-(2,2,2-tributoxyethoxy)butane.
What is the SMILES notation for 1-(2,2,2-tributoxyethoxy)butane?
The canonical SMILES for 1-(2,2,2-tributoxyethoxy)butane is CCCCOCC(OCCCC)(OCCCC)OCCCC.
What is the InChIKey of 1-(2,2,2-tributoxyethoxy)butane?
The InChIKey is QVZXXTXCNVJKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4/c1-5-9-13-19-17-18(20-14-10-6-2,21-15-11-7-3)22-16-12-8-4/h5-17H2,1-4H3.
What are the key properties of 1-(2,2,2-tributoxyethoxy)butane?
1-(2,2,2-tributoxyethoxy)butane has a molecular weight of 318.50 g/mol, XLogP of 4.91, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-tributoxyethoxy)butane is sourced from PubChem (CID 22497746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).