ethyl 2-(hydroxymethyl)oxane-2-carboxylate

C9H16O4 — CID 86690128

IUPACethyl 2-(hydroxymethyl)oxane-2-carboxylate
SMILESCCOC(=O)C1(CO)CCCCO1
InChIInChI=1S/C9H16O4/c1-2-12-8(11)9(7-10)5-3-4-6-13-9/h10H,2-7H2,1H3
InChIKeyWFFCVHGNXKSODU-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.48
Rot. Bonds3

About ethyl 2-(hydroxymethyl)oxane-2-carboxylate

ethyl 2-(hydroxymethyl)oxane-2-carboxylate (PubChem CID 86690128) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 2-(hydroxymethyl)oxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(hydroxymethyl)oxane-2-carboxylate
PubChem CID86690128
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 2-(hydroxymethyl)oxane-2-carboxylate
SMILESCCOC(=O)C1(CO)CCCCO1
InChIInChI=1S/C9H16O4/c1-2-12-8(11)9(7-10)5-3-4-6-13-9/h10H,2-7H2,1H3
InChIKeyWFFCVHGNXKSODU-UHFFFAOYSA-N
XLogP0.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Diethyl oxane-2,2-dicarboxylate
CID 12524342
2-Methyloxane-2-carboxylic acid
CID 12939291
Tetrahydro-2-(hydroxymethyl)-2H-pyran-2-carboxylic acid
CID 89692975
2-(Ethoxycarbonyl)oxane-2-carboxylic acid
CID 146049463
Ethyl 2-hydroxy-2-[6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]acetate
CID 15691044
4-Methoxy-2,2-dimethyloxane-4-carboxylic acid
CID 116769577
Tetrahydropyranyl ethyl lactate
CID 21501267
Butyl 2-hydroxy-2-methyl-3-oxohexanoate
CID 23618765
Dimethyl 2-butyl-2-hydroxypropanedioate
CID 46221342
1-O-ethyl 3-O-propan-2-yl 2-butyl-2-hydroxypropanedioate
CID 101505042
5,5-difluoro-2-(hydroxymethyl)tetrahydro-2H-pyran-2-carboxylic acid
CID 117798938
2-Butyl-2-(2-fluoroethoxy)propanedioic acid
CID 142782229

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hydroxymethyl)oxane-2-carboxylate?
The IUPAC name of ethyl 2-(hydroxymethyl)oxane-2-carboxylate (CID 86690128) is ethyl 2-(hydroxymethyl)oxane-2-carboxylate.
What is the SMILES notation for ethyl 2-(hydroxymethyl)oxane-2-carboxylate?
The canonical SMILES for ethyl 2-(hydroxymethyl)oxane-2-carboxylate is CCOC(=O)C1(CO)CCCCO1.
What is the InChIKey of ethyl 2-(hydroxymethyl)oxane-2-carboxylate?
The InChIKey is WFFCVHGNXKSODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-12-8(11)9(7-10)5-3-4-6-13-9/h10H,2-7H2,1H3.
What are the key properties of ethyl 2-(hydroxymethyl)oxane-2-carboxylate?
ethyl 2-(hydroxymethyl)oxane-2-carboxylate has a molecular weight of 188.22 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hydroxymethyl)oxane-2-carboxylate is sourced from PubChem (CID 86690128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).