1-pentoxy-2,2-bis(pentoxymethyl)butane

C21H44O3 — CID 20804872

IUPAC1-pentoxy-2,2-bis(pentoxymethyl)butane
SMILESCCCCCOCC(CC)(COCCCCC)COCCCCC
InChIInChI=1S/C21H44O3/c1-5-9-12-15-22-18-21(8-4,19-23-16-13-10-6-2)20-24-17-14-11-7-3/h5-20H2,1-4H3
InChIKeyLBLZFBFQFXRRRW-UHFFFAOYSA-N
MW344.58 g/mol
LogP6.00
Rot. Bonds19

About 1-pentoxy-2,2-bis(pentoxymethyl)butane

1-pentoxy-2,2-bis(pentoxymethyl)butane (PubChem CID 20804872) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is 1-pentoxy-2,2-bis(pentoxymethyl)butane.

Molecular Properties

Compound Name1-pentoxy-2,2-bis(pentoxymethyl)butane
PubChem CID20804872
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Name1-pentoxy-2,2-bis(pentoxymethyl)butane
SMILESCCCCCOCC(CC)(COCCCCC)COCCCCC
InChIInChI=1S/C21H44O3/c1-5-9-12-15-22-18-21(8-4,19-23-16-13-10-6-2)20-24-17-14-11-7-3/h5-20H2,1-4H3
InChIKeyLBLZFBFQFXRRRW-UHFFFAOYSA-N
XLogP6.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Ethoxy-2,2-bis(ethoxymethyl)butane
CID 20670498
1-(2,2-Bis(methoxymethyl)butoxy)-2,2-bis(methoxymethyl)butane
CID 89403838
1-Ethoxy-2-(ethoxymethyl)-2-(methoxymethyl)butane
CID 89379260
1-[2,2-Bis(methoxymethyl)-3-(pentyloxy)propoxy]pentane
CID 53428031
2,2,4-Trimethyl-1,3-bis(2-methylpropoxy)pentane
CID 6850793
1-Methoxy-2-(methoxymethyl)-2-methylpentane
CID 11040999
1-(2,2-Dimethylbutoxy)-2,2-dimethylbutane;ethoxyethane
CID 17885936
1-Methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)butane
CID 20618039
1-[3-(2,2-Dimethylbutoxy)propoxy]-2,2-dimethylbutane
CID 20688765
1-[2-(Butoxymethyl)-2-(methoxymethyl)butoxy]-2,2-bis(methoxymethyl)butane
CID 20753169
1-Butoxy-2,2-bis(methoxymethyl)butane
CID 20753171
3-Ethyl-3-[[2-ethyl-2-(methoxymethyl)butoxy]methyl]pentane
CID 20826081

Frequently Asked Questions

What is the IUPAC name of 1-pentoxy-2,2-bis(pentoxymethyl)butane?
The IUPAC name of 1-pentoxy-2,2-bis(pentoxymethyl)butane (CID 20804872) is 1-pentoxy-2,2-bis(pentoxymethyl)butane.
What is the SMILES notation for 1-pentoxy-2,2-bis(pentoxymethyl)butane?
The canonical SMILES for 1-pentoxy-2,2-bis(pentoxymethyl)butane is CCCCCOCC(CC)(COCCCCC)COCCCCC.
What is the InChIKey of 1-pentoxy-2,2-bis(pentoxymethyl)butane?
The InChIKey is LBLZFBFQFXRRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O3/c1-5-9-12-15-22-18-21(8-4,19-23-16-13-10-6-2)20-24-17-14-11-7-3/h5-20H2,1-4H3.
What are the key properties of 1-pentoxy-2,2-bis(pentoxymethyl)butane?
1-pentoxy-2,2-bis(pentoxymethyl)butane has a molecular weight of 344.58 g/mol, XLogP of 6.00, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-2,2-bis(pentoxymethyl)butane is sourced from PubChem (CID 20804872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).