butyl 4-hydroxy-4-(oxan-3-yl)butanoate

C13H24O4 — CID 63739101

IUPACbutyl 4-hydroxy-4-(oxan-3-yl)butanoate
SMILESCCCCOC(=O)CCC(O)C1CCCOC1
InChIInChI=1S/C13H24O4/c1-2-3-9-17-13(15)7-6-12(14)11-5-4-8-16-10-11/h11-12,14H,2-10H2,1H3
InChIKeyDNIUFAZKNLIFCX-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.90
Rot. Bonds7

About butyl 4-hydroxy-4-(oxan-3-yl)butanoate

butyl 4-hydroxy-4-(oxan-3-yl)butanoate (PubChem CID 63739101) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is butyl 4-hydroxy-4-(oxan-3-yl)butanoate.

Molecular Properties

Compound Namebutyl 4-hydroxy-4-(oxan-3-yl)butanoate
PubChem CID63739101
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namebutyl 4-hydroxy-4-(oxan-3-yl)butanoate
SMILESCCCCOC(=O)CCC(O)C1CCCOC1
InChIInChI=1S/C13H24O4/c1-2-3-9-17-13(15)7-6-12(14)11-5-4-8-16-10-11/h11-12,14H,2-10H2,1H3
InChIKeyDNIUFAZKNLIFCX-UHFFFAOYSA-N
XLogP1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-cyclopentyl-4-hydroxybutanoate
CID 62071388
ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate
CID 124508739
butyl (2R)-2-cyclopentyl-2-hydroxyacetate
CID 177105637
pentyl oxane-3-carboxylate
CID 142409111
1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate
CID 91702667
ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate
CID 96668917
ethyl (2S)-2-amino-2-[(3R)-oxan-3-yl]acetate
CID 96668920
3-ethylsulfanyl-1-(oxan-3-yl)propan-1-ol
CID 107135741
butyl hexadecanoate;oxirane
CID 174596591
5-butoxy-2-hydroxy-5-oxopentanoic acid
CID 174935037
1-(oxan-3-yl)heptan-1-amine
CID 65331908
ethyl 2-(methylamino)-2-(oxan-3-yl)acetate
CID 63740066

Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxy-4-(oxan-3-yl)butanoate?
The IUPAC name of butyl 4-hydroxy-4-(oxan-3-yl)butanoate (CID 63739101) is butyl 4-hydroxy-4-(oxan-3-yl)butanoate.
What is the SMILES notation for butyl 4-hydroxy-4-(oxan-3-yl)butanoate?
The canonical SMILES for butyl 4-hydroxy-4-(oxan-3-yl)butanoate is CCCCOC(=O)CCC(O)C1CCCOC1.
What is the InChIKey of butyl 4-hydroxy-4-(oxan-3-yl)butanoate?
The InChIKey is DNIUFAZKNLIFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-2-3-9-17-13(15)7-6-12(14)11-5-4-8-16-10-11/h11-12,14H,2-10H2,1H3.
What are the key properties of butyl 4-hydroxy-4-(oxan-3-yl)butanoate?
butyl 4-hydroxy-4-(oxan-3-yl)butanoate has a molecular weight of 244.33 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxy-4-(oxan-3-yl)butanoate is sourced from PubChem (CID 63739101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).