1-butoxy-2,2-bis(prop-2-enoxymethyl)butane

C16H30O3 — CID 20740948

IUPAC1-butoxy-2,2-bis(prop-2-enoxymethyl)butane
SMILESC=CCOCC(CC)(COCC=C)COCCCC
InChIInChI=1S/C16H30O3/c1-5-9-12-19-15-16(8-4,13-17-10-6-2)14-18-11-7-3/h6-7H,2-3,5,8-15H2,1,4H3
InChIKeyOKKMLLZNRJHIDE-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.60
Rot. Bonds14

About 1-butoxy-2,2-bis(prop-2-enoxymethyl)butane

1-butoxy-2,2-bis(prop-2-enoxymethyl)butane (PubChem CID 20740948) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 1-butoxy-2,2-bis(prop-2-enoxymethyl)butane.

Molecular Properties

Compound Name1-butoxy-2,2-bis(prop-2-enoxymethyl)butane
PubChem CID20740948
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name1-butoxy-2,2-bis(prop-2-enoxymethyl)butane
SMILESC=CCOCC(CC)(COCC=C)COCCCC
InChIInChI=1S/C16H30O3/c1-5-9-12-19-15-16(8-4,13-17-10-6-2)14-18-11-7-3/h6-7H,2-3,5,8-15H2,1,4H3
InChIKeyOKKMLLZNRJHIDE-UHFFFAOYSA-N
XLogP3.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,2-bis(prop-2-enoxymethyl)butane?
The IUPAC name of 1-butoxy-2,2-bis(prop-2-enoxymethyl)butane (CID 20740948) is 1-butoxy-2,2-bis(prop-2-enoxymethyl)butane.
What is the SMILES notation for 1-butoxy-2,2-bis(prop-2-enoxymethyl)butane?
The canonical SMILES for 1-butoxy-2,2-bis(prop-2-enoxymethyl)butane is C=CCOCC(CC)(COCC=C)COCCCC.
What is the InChIKey of 1-butoxy-2,2-bis(prop-2-enoxymethyl)butane?
The InChIKey is OKKMLLZNRJHIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-5-9-12-19-15-16(8-4,13-17-10-6-2)14-18-11-7-3/h6-7H,2-3,5,8-15H2,1,4H3.
What are the key properties of 1-butoxy-2,2-bis(prop-2-enoxymethyl)butane?
1-butoxy-2,2-bis(prop-2-enoxymethyl)butane has a molecular weight of 270.41 g/mol, XLogP of 3.60, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,2-bis(prop-2-enoxymethyl)butane is sourced from PubChem (CID 20740948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).