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

C12H20O5 — CID 106469721

IUPACethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CCCCO)COCCC1=O
InChIInChI=1S/C12H20O5/c1-2-17-11(15)12(6-3-4-7-13)9-16-8-5-10(12)14/h13H,2-9H2,1H3
InChIKeyVELAYWWVAQNTBA-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.69
Rot. Bonds6

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

ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate (PubChem CID 106469721) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate
PubChem CID106469721
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CCCCO)COCCC1=O
InChIInChI=1S/C12H20O5/c1-2-17-11(15)12(6-3-4-7-13)9-16-8-5-10(12)14/h13H,2-9H2,1H3
InChIKeyVELAYWWVAQNTBA-UHFFFAOYSA-N
XLogP0.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate
CID 106469799
ethyl 3-(2-ethoxyethyl)-4-oxooxane-3-carboxylate
CID 106469759
ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate
CID 106469773
ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate
CID 106469748
ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate
CID 106469794
ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469828
ethyl 3-[(2-methylphenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469647
3-decyl-4-oxooxane-3-carboxylic acid
CID 106470117
ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469684
ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469689
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid
CID 106470105

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate (CID 106469721) is ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate is CCOC(=O)C1(CCCCO)COCCC1=O.
What is the InChIKey of ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate?
The InChIKey is VELAYWWVAQNTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-2-17-11(15)12(6-3-4-7-13)9-16-8-5-10(12)14/h13H,2-9H2,1H3.
What are the key properties of ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate?
ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).