4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane

C24H44O7 — CID 158931989

IUPAC4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCC1CCC2OC2C1.CCCCOCC1CO1.CCCCOCC1COC(=O)O1
InChIInChI=1S/C9H16O.C8H14O4.C7H14O2/c1-2-3-7-4-5-8-9(6-7)10-8;1-2-3-4-10-5-7-6-11-8(9)12-7;1-2-3-4-8-5-7-6-9-7/h7-9H,2-6H2,1H3;7H,2-6H2,1H3;7H,2-6H2,1H3
InChIKeyJJEHVZZBEBITSE-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.89
Rot. Bonds12

About 4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane

4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 158931989) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is 4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
PubChem CID158931989
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Name4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCC1CCC2OC2C1.CCCCOCC1CO1.CCCCOCC1COC(=O)O1
InChIInChI=1S/C9H16O.C8H14O4.C7H14O2/c1-2-3-7-4-5-8-9(6-7)10-8;1-2-3-4-10-5-7-6-11-8(9)12-7;1-2-3-4-8-5-7-6-9-7/h7-9H,2-6H2,1H3;7H,2-6H2,1H3;7H,2-6H2,1H3
InChIKeyJJEHVZZBEBITSE-UHFFFAOYSA-N
XLogP4.89
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 160512073
2-(propoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 158695451
3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 160734586
4-(oxiran-2-ylmethoxymethyl)-1,3-dioxolan-2-one
CID 13170397
4-[3-[dichloro(methyl)silyl]propoxymethyl]-1,3-dioxolan-2-one
CID 102323538
CID 166063430
CID 166063430
2-[2,4-bis[2-[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]ethyl]cyclohexyl]ethyl-dimethyl-[3-(oxiran-2-ylmethoxy)propyl]silane
CID 58891764
(4S)-4-[3-[hydroxy(methyl)amino]propoxymethyl]-1,3-dioxolan-2-one
CID 163561102
carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane
CID 158637776
4-butyl-1,3-dioxolan-2-one
CID 162009451
2-(pentoxymethyl)oxirane
CID 160890113
[3,4-dimethyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)-4-trimethylsilyloxypentan-3-yl]-trimethylsilane;[2,3-dimethyl-6-(oxiran-2-ylmethoxy)-3-trimethylsilylhexan-2-yl]oxy-trimethylsilane
CID 91582955

Frequently Asked Questions

What is the IUPAC name of 4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane (CID 158931989) is 4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane is CCCC1CCC2OC2C1.CCCCOCC1CO1.CCCCOCC1COC(=O)O1.
What is the InChIKey of 4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is JJEHVZZBEBITSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O.C8H14O4.C7H14O2/c1-2-3-7-4-5-8-9(6-7)10-8;1-2-3-4-10-5-7-6-11-8(9)12-7;1-2-3-4-8-5-7-6-9-7/h7-9H,2-6H2,1H3;7H,2-6H2,1H3;7H,2-6H2,1H3.
What are the key properties of 4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane?
4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 444.61 g/mol, XLogP of 4.89, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 158931989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).