(2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one

C14H24O3 — CID 101336634

IUPAC(2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H](CC2CCCCC2)O1
InChIInChI=1S/C14H24O3/c1-14(2,3)13-16-11(12(15)17-13)9-10-7-5-4-6-8-10/h10-11,13H,4-9H2,1-3H3/t11-,13-/m0/s1
InChIKeyRIXMRGCEINZRCL-AAEUAGOBSA-N
MW240.34 g/mol
LogP3.27
Rot. Bonds2

About (2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one

(2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one (PubChem CID 101336634) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one
PubChem CID101336634
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H](CC2CCCCC2)O1
InChIInChI=1S/C14H24O3/c1-14(2,3)13-16-11(12(15)17-13)9-10-7-5-4-6-8-10/h10-11,13H,4-9H2,1-3H3/t11-,13-/m0/s1
InChIKeyRIXMRGCEINZRCL-AAEUAGOBSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 15700391
Methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 20711792
1,3-Dioxolan-4-one, 2-(1,1-dimethylethyl)-5-heptyl-5-methyl
CID 588520
3-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohexanone
CID 11183218
methyl (2S)-2-acetyloxy-2-cyclohexylacetate
CID 101044598
1-[(4R,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 134856789
(1-Tert-butylperoxy-2-ethoxy-2-oxoethyl) cyclohexanecarboxylate
CID 178251959
(2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one
CID 101145532
1-Cyclohexyl-2,2-diethoxyethanone
CID 10488828
Ethyl 2-acetyloxy-2-cyclohexylacetate
CID 12250252
2-(1-Methoxyethoxy)ethyl 2-cyclohexylacetate
CID 20729078
2-(1-Methoxyethoxy)ethyl 3-cyclohexylpropanoate
CID 20729082

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one?
The IUPAC name of (2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one (CID 101336634) is (2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one is CC(C)(C)[C@@H]1OC(=O)[C@H](CC2CCCCC2)O1.
What is the InChIKey of (2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one?
The InChIKey is RIXMRGCEINZRCL-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H24O3/c1-14(2,3)13-16-11(12(15)17-13)9-10-7-5-4-6-8-10/h10-11,13H,4-9H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of (2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one?
(2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one has a molecular weight of 240.34 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one is sourced from PubChem (CID 101336634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).