ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate

C14H18O5 — CID 66290653

IUPACethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
SMILESCCOC(=O)C(O)C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O5/c1-3-17-14(16)13(15)9(2)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8-9,13,15H,3,6-7H2,1-2H3
InChIKeyXKHDRAGUKXNZLY-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.49
Rot. Bonds4

About ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate

ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate (PubChem CID 66290653) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
PubChem CID66290653
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nameethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
SMILESCCOC(=O)C(O)C(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O5/c1-3-17-14(16)13(15)9(2)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8-9,13,15H,3,6-7H2,1-2H3
InChIKeyXKHDRAGUKXNZLY-UHFFFAOYSA-N
XLogP1.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66288795
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol
CID 82080447
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
CID 66287955
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride
CID 171268724
ethyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoropropanoate
CID 171248717
6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 83051147
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1,3-diamine
CID 83922116
ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate
CID 11810487

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate?
The IUPAC name of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate (CID 66290653) is ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate.
What is the SMILES notation for ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate?
The canonical SMILES for ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate is CCOC(=O)C(O)C(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate?
The InChIKey is XKHDRAGUKXNZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-17-14(16)13(15)9(2)10-4-5-11-12(8-10)19-7-6-18-11/h4-5,8-9,13,15H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate?
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate has a molecular weight of 266.29 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate is sourced from PubChem (CID 66290653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).