ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate

C15H24O7 — CID 10495604

IUPACethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate
SMILESCCOC(=O)CCCC1(C2OCCO2)CC(=O)OC(C)(C)O1
InChIInChI=1S/C15H24O7/c1-4-18-11(16)6-5-7-15(13-19-8-9-20-13)10-12(17)21-14(2,3)22-15/h13H,4-10H2,1-3H3
InChIKeyJOHYXMVVAQZGEO-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.53
Rot. Bonds6

About ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate

ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate (PubChem CID 10495604) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate
PubChem CID10495604
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Nameethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate
SMILESCCOC(=O)CCCC1(C2OCCO2)CC(=O)OC(C)(C)O1
InChIInChI=1S/C15H24O7/c1-4-18-11(16)6-5-7-15(13-19-8-9-20-13)10-12(17)21-14(2,3)22-15/h13H,4-10H2,1-3H3
InChIKeyJOHYXMVVAQZGEO-UHFFFAOYSA-N
XLogP1.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate with MolForge

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Related Compounds

dimethyl (2S,3R,3aS,4R,7aS)-2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate
CID 162906880
Dimethyl 2-methyl-6-oxo-2,3,3a,4,5,7a-hexahydrofuro[2,3-b]pyran-3,4-dicarboxylate
CID 73815017
dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
dimethyl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 101187464
(3aS,7aS)-7a-methoxy-3a-methyl-3,5,6,7-tetrahydrofuro[3,2-b]pyran-2-one
CID 101836849
dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833645
dimethyl 2-[(2S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833757
(7R,10R)-6,7-dihydroxy-10-methoxy-8-methyl-1,9-dioxaspiro[4.5]decan-2-one
CID 138963898
(7R,10R)-6,10-dihydroxy-7-methoxy-9-methyl-1,8-dioxaspiro[4.5]decan-2-one
CID 138963982
(5R,8S)-6,7-dihydroxy-10-methoxy-8-methyl-1,9-dioxaspiro[4.5]decan-2-one
CID 166447870
Spiro(3,7,9-trioxabicyclo[4.3.0]nonane)-5,2'-oxirane, 8,8-dimethyl-2
CID 540795

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate?
The IUPAC name of ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate (CID 10495604) is ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate?
The canonical SMILES for ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate is CCOC(=O)CCCC1(C2OCCO2)CC(=O)OC(C)(C)O1.
What is the InChIKey of ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate?
The InChIKey is JOHYXMVVAQZGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7/c1-4-18-11(16)6-5-7-15(13-19-8-9-20-13)10-12(17)21-14(2,3)22-15/h13H,4-10H2,1-3H3.
What are the key properties of ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate?
ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate has a molecular weight of 316.35 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1,3-dioxolan-2-yl)-2,2-dimethyl-6-oxo-1,3-dioxan-4-yl]butanoate is sourced from PubChem (CID 10495604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).