4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate

C12H22O5 — CID 169311793

IUPAC4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate
SMILESO=C(CCCOC1CCCO1)OCCCCO
InChIInChI=1S/C12H22O5/c13-7-1-2-8-15-11(14)5-3-9-16-12-6-4-10-17-12/h12-13H,1-10H2
InChIKeyGBVGYSLHMYUXHN-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.24
Rot. Bonds9

About 4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate

4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate (PubChem CID 169311793) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate.

Molecular Properties

Compound Name4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate
PubChem CID169311793
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate
SMILESO=C(CCCOC1CCCO1)OCCCCO
InChIInChI=1S/C12H22O5/c13-7-1-2-8-15-11(14)5-3-9-16-12-6-4-10-17-12/h12-13H,1-10H2
InChIKeyGBVGYSLHMYUXHN-UHFFFAOYSA-N
XLogP1.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-(oxan-2-yloxy)propoxy]-5-oxopentanoic acid
CID 175881612
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
(5Z,14Z)-19-(oxan-2-yloxy)nonadeca-5,14-dien-1-ol
CID 153316547
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
2-(12-bromododecoxy)oxane
CID 11078592
ethyl 10-(oxan-2-yloxy)dec-7-enoate
CID 71375954

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate?
The IUPAC name of 4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate (CID 169311793) is 4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate.
What is the SMILES notation for 4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate?
The canonical SMILES for 4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate is O=C(CCCOC1CCCO1)OCCCCO.
What is the InChIKey of 4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate?
The InChIKey is GBVGYSLHMYUXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c13-7-1-2-8-15-11(14)5-3-9-16-12-6-4-10-17-12/h12-13H,1-10H2.
What are the key properties of 4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate?
4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate has a molecular weight of 246.30 g/mol, XLogP of 1.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 4-(oxolan-2-yloxy)butanoate is sourced from PubChem (CID 169311793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).