1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane

C16H30O3 — CID 102445941

IUPAC1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane
SMILESC/C=C/OCC(CC)(CO/C=C/C)COCCCC
InChIInChI=1S/C16H30O3/c1-5-9-12-19-15-16(8-4,13-17-10-6-2)14-18-11-7-3/h6-7,10-11H,5,8-9,12-15H2,1-4H3/b10-6+,11-7+
InChIKeyVCCNRPBDARAYMH-JMQWPVDRSA-N
MW270.41 g/mol
LogP4.30
Rot. Bonds12

About 1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane

1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane (PubChem CID 102445941) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane.

Molecular Properties

Compound Name1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane
PubChem CID102445941
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane
SMILESC/C=C/OCC(CC)(CO/C=C/C)COCCCC
InChIInChI=1S/C16H30O3/c1-5-9-12-19-15-16(8-4,13-17-10-6-2)14-18-11-7-3/h6-7,10-11H,5,8-9,12-15H2,1-4H3/b10-6+,11-7+
InChIKeyVCCNRPBDARAYMH-JMQWPVDRSA-N
XLogP4.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-Dipropenoxy-2,2-dimethylpropane
CID 57247861
1-[(E)-prop-1-enoxy]-2,2-bis[[(E)-prop-1-enoxy]methyl]butane
CID 15357021
1-Butoxy-2,2-bis(prop-2-enoxymethyl)butane
CID 20740948
2-methyl-1,3-bis[(E)-prop-1-enoxy]-2-[[(E)-prop-1-enoxy]methyl]propane
CID 23556500
1-Prop-1-enoxy-2,2-bis(prop-1-enoxymethyl)butane
CID 57006238
1,3-Bis(prop-1-enoxy)-2,2-bis(prop-1-enoxymethyl)propane
CID 57159142
2-Methyl-1,3-bis(prop-1-enoxy)-2-(prop-1-enoxymethyl)propane
CID 74062411
3-Ethyl-3-(prop-1-enoxymethyl)oxetane
CID 85666303
1-(2-Methylprop-1-enoxy)-2,2-bis(2-methylprop-1-enoxymethyl)butane
CID 87660260
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]oxetane
CID 101096160
1,3-Bis(prop-1-enoxy)-2-[[3-prop-1-enoxy-2,2-bis(prop-1-enoxymethyl)propoxy]methyl]-2-(prop-1-enoxymethyl)propane
CID 142315123
3-Ethyl-3-(4-prop-1-enoxybutoxymethyl)oxetane
CID 149709408

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane?
The IUPAC name of 1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane (CID 102445941) is 1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane.
What is the SMILES notation for 1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane?
The canonical SMILES for 1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane is C/C=C/OCC(CC)(CO/C=C/C)COCCCC.
What is the InChIKey of 1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane?
The InChIKey is VCCNRPBDARAYMH-JMQWPVDRSA-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/h6-7,10-11H,5,8-9,12-15H2,1-4H3/b10-6+,11-7+.
What are the key properties of 1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane?
1-butoxy-2,2-bis[[(E)-prop-1-enoxy]methyl]butane has a molecular weight of 270.41 g/mol, XLogP of 4.30, 12 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[[(E)-prop-1-enoxy]methyl]butane is sourced from PubChem (CID 102445941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).