ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate

C14H18O5 — CID 55047904

IUPACethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
SMILESCCOC(=O)C(C)(O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H18O5/c1-3-17-13(15)14(2,16)7-6-10-4-5-11-12(8-10)19-9-18-11/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyAIPZUPRLAYHKPN-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.66
Rot. Bonds5

About ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate

ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate (PubChem CID 55047904) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
PubChem CID55047904
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nameethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
SMILESCCOC(=O)C(C)(O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H18O5/c1-3-17-13(15)14(2,16)7-6-10-4-5-11-12(8-10)19-9-18-11/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyAIPZUPRLAYHKPN-UHFFFAOYSA-N
XLogP1.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate
CID 60786356
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
CID 66096422
ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 174453233
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
4-(1,3-benzodioxol-5-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 24696093
methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate
CID 104644435
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641
2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid
CID 131871962
ethyl 2-(1,3-benzodioxol-5-yloxy)-2,2-difluoroacetate
CID 66452196
ethyl 4-(1,3-benzodioxol-5-yl)-3-methylbut-2-enoate
CID 151942297
ethyl 3-[2-(1,3-benzodioxol-5-yl)ethylamino]pent-2-enoate
CID 67938405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate (CID 55047904) is ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate is CCOC(=O)C(C)(O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate?
The InChIKey is AIPZUPRLAYHKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-17-13(15)14(2,16)7-6-10-4-5-11-12(8-10)19-9-18-11/h4-5,8,16H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate?
ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate has a molecular weight of 266.29 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 55047904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).