ethyl 3-hydroxyoxane-3-carboxylate

C8H14O4 — CID 21336917

IUPACethyl 3-hydroxyoxane-3-carboxylate
SMILESCCOC(=O)C1(O)CCCOC1
InChIInChI=1S/C8H14O4/c1-2-12-7(9)8(10)4-3-5-11-6-8/h10H,2-6H2,1H3
InChIKeyYRDCLKHHFXASHE-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.09
Rot. Bonds2

About ethyl 3-hydroxyoxane-3-carboxylate

ethyl 3-hydroxyoxane-3-carboxylate (PubChem CID 21336917) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is ethyl 3-hydroxyoxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxyoxane-3-carboxylate
PubChem CID21336917
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nameethyl 3-hydroxyoxane-3-carboxylate
SMILESCCOC(=O)C1(O)CCCOC1
InChIInChI=1S/C8H14O4/c1-2-12-7(9)8(10)4-3-5-11-6-8/h10H,2-6H2,1H3
InChIKeyYRDCLKHHFXASHE-UHFFFAOYSA-N
XLogP0.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Triethyl Citrate
CID 6506
Diethyl Citrate
CID 15384083
Monoethyl citrate
CID 121775
Tripropyl citrate
CID 74113
3,6-Dioxabicyclo3.2.1octan-2-one, 1-hydroxy-, (1R)-
CID 13988475
1,2-Dibutyl citrate
CID 14334932
2-Ethyl citrate
CID 21154104
rac-methyl (3R,5S)-5-hydroxyoxane-3-carboxylate
CID 69124467
2-(Methoxymethyl)oxolane-2-carboxylic acid
CID 118540261
2-Hydroxy-2-(oxan-4-yl)propanoic acid
CID 79304716
2-[(Tert-butoxy)carbonyl]oxolane-2-carboxylic acid
CID 85782882
2-Hydroxy-2-(4-hydroxyoxan-4-yl)acetic acid
CID 132364883

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxyoxane-3-carboxylate?
The IUPAC name of ethyl 3-hydroxyoxane-3-carboxylate (CID 21336917) is ethyl 3-hydroxyoxane-3-carboxylate.
What is the SMILES notation for ethyl 3-hydroxyoxane-3-carboxylate?
The canonical SMILES for ethyl 3-hydroxyoxane-3-carboxylate is CCOC(=O)C1(O)CCCOC1.
What is the InChIKey of ethyl 3-hydroxyoxane-3-carboxylate?
The InChIKey is YRDCLKHHFXASHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-2-12-7(9)8(10)4-3-5-11-6-8/h10H,2-6H2,1H3.
What are the key properties of ethyl 3-hydroxyoxane-3-carboxylate?
ethyl 3-hydroxyoxane-3-carboxylate has a molecular weight of 174.20 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxyoxane-3-carboxylate is sourced from PubChem (CID 21336917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).