ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate

C13H24O4 — CID 15181700

IUPACethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate
SMILESCCOC(=O)C(CC)C1(C)OCC(C)(C)CO1
InChIInChI=1S/C13H24O4/c1-6-10(11(14)15-7-2)13(5)16-8-12(3,4)9-17-13/h10H,6-9H2,1-5H3
InChIKeyUXSGTXNZTNIQPC-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.36
Rot. Bonds4

About ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate

ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate (PubChem CID 15181700) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate
PubChem CID15181700
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nameethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate
SMILESCCOC(=O)C(CC)C1(C)OCC(C)(C)CO1
InChIInChI=1S/C13H24O4/c1-6-10(11(14)15-7-2)13(5)16-8-12(3,4)9-17-13/h10H,6-9H2,1-5H3
InChIKeyUXSGTXNZTNIQPC-UHFFFAOYSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-butyl-5-ethyl-2-methyl-1,3-dioxan-2-yl)butanoate
CID 57359530
diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate
CID 101030366
ethyl 5-methyl-4-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,2-oxazole-3-carboxylate
CID 11822133
ethyl 2-(3-ethoxy-1-hydroxycyclobutyl)butanoate
CID 106824079
cyclopentane;ethyl 2-propyloxirane-2-carboxylate
CID 88748989
diethyl 2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propanedioate
CID 131876842
ethyl 2-(2,2-dichloroethyl)oxirane-2-carboxylate
CID 10987602
ethyl 2-(2-hydroxy-1,3-dihydroinden-2-yl)butanoate
CID 62393323
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid
CID 116987055
ethyl 2,2-bis(4-methyloxan-4-yl)acetate
CID 175344737
ethyl 2-(1-ethyl-4-methyl-2,5-dioxoimidazolidin-4-yl)butanoate
CID 20833911

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate?
The IUPAC name of ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate (CID 15181700) is ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate.
What is the SMILES notation for ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate?
The canonical SMILES for ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate is CCOC(=O)C(CC)C1(C)OCC(C)(C)CO1.
What is the InChIKey of ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate?
The InChIKey is UXSGTXNZTNIQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-10(11(14)15-7-2)13(5)16-8-12(3,4)9-17-13/h10H,6-9H2,1-5H3.
What are the key properties of ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate?
ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate has a molecular weight of 244.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate is sourced from PubChem (CID 15181700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).