ethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate

C11H18O5 — CID 106469662

IUPACethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CCCO)COCCC1=O
InChIInChI=1S/C11H18O5/c1-2-16-10(14)11(5-3-6-12)8-15-7-4-9(11)13/h12H,2-8H2,1H3
InChIKeyCAJUUHIWUICKNV-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.30
Rot. Bonds5

About ethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate

ethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate (PubChem CID 106469662) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is ethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate
PubChem CID106469662
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Nameethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CCCO)COCCC1=O
InChIInChI=1S/C11H18O5/c1-2-16-10(14)11(5-3-6-12)8-15-7-4-9(11)13/h12H,2-8H2,1H3
InChIKeyCAJUUHIWUICKNV-UHFFFAOYSA-N
XLogP0.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,4-Bis-ethoxycarbonyl-heptanedioic acid
CID 1798255
4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid
CID 2776054
3-Ethyloxane-3-carboxylic acid
CID 63013275
Ethyl 5-hydroxy-2,2-dimethyl-3-oxopentanoate
CID 13088690
3,3-Bis(3-hydroxypropyl)oxan-2-one
CID 85990280
trans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate
CID 102412001
(3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one
CID 131067436
3-[3-(2,2,2-Trifluoroethoxy)propyl]oxane-3-carboxylic acid
CID 55150695
4-Fluoro-3-propyloxane-3-carboxylic acid
CID 84771489
4-Fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid
CID 84777881
3-Butyl-4-fluorooxane-3-carboxylic acid
CID 84777882
2-Ethoxycarbonyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 103974158

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate (CID 106469662) is ethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate is CCOC(=O)C1(CCCO)COCCC1=O.
What is the InChIKey of ethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate?
The InChIKey is CAJUUHIWUICKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-2-16-10(14)11(5-3-6-12)8-15-7-4-9(11)13/h12H,2-8H2,1H3.
What are the key properties of ethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate?
ethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-hydroxypropyl)-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).