4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one

C15H26O3 — CID 167233676

IUPAC4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one
SMILESCCCCC(C)(CCCC)Cc1oc(=O)oc1C
InChIInChI=1S/C15H26O3/c1-5-7-9-15(4,10-8-6-2)11-13-12(3)17-14(16)18-13/h5-11H2,1-4H3
InChIKeyYEOOAADQDVMTFC-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.47
Rot. Bonds8

About 4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one

4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one (PubChem CID 167233676) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one
PubChem CID167233676
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one
SMILESCCCCC(C)(CCCC)Cc1oc(=O)oc1C
InChIInChI=1S/C15H26O3/c1-5-7-9-15(4,10-8-6-2)11-13-12(3)17-14(16)18-13/h5-11H2,1-4H3
InChIKeyYEOOAADQDVMTFC-UHFFFAOYSA-N
XLogP4.47
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one
CID 134243324
4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one
CID 10510878
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-pentyloctanoate
CID 166842545
4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one
CID 166842506
4-(bromomethyl)-5-butyl-1,3-dioxol-2-one
CID 21289548
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethyl-5-oxohexanoate
CID 162724784
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-2-propanoyloxypropanoate
CID 162724720
5-butyl-5-methylpentadecane
CID 174700907
4-methyl-5-[[(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]but-2-enoxy]methyl]-1,3-dioxol-2-one
CID 138517728
N-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylcarbamoylamino]ethyl]propanamide
CID 170029952
2-(3-ethyl-3-methylheptyl)-5-methyl-1,3,4-oxadiazole
CID 155358788
2-(butanoylamino)ethyl N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]carbamate
CID 170027940

Frequently Asked Questions

What is the IUPAC name of 4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one?
The IUPAC name of 4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one (CID 167233676) is 4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one.
What is the SMILES notation for 4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one?
The canonical SMILES for 4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one is CCCCC(C)(CCCC)Cc1oc(=O)oc1C.
What is the InChIKey of 4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one?
The InChIKey is YEOOAADQDVMTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-5-7-9-15(4,10-8-6-2)11-13-12(3)17-14(16)18-13/h5-11H2,1-4H3.
What are the key properties of 4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one?
4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one has a molecular weight of 254.37 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 167233676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).