butyl 2-butoxy-3-hydroxybutanoate

C12H24O4 — CID 87978706

IUPACbutyl 2-butoxy-3-hydroxybutanoate
SMILESCCCCOC(=O)C(OCCCC)C(C)O
InChIInChI=1S/C12H24O4/c1-4-6-8-15-11(10(3)13)12(14)16-9-7-5-2/h10-11,13H,4-9H2,1-3H3
InChIKeyCJAITMVKONZJNW-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.90
Rot. Bonds9

About butyl 2-butoxy-3-hydroxybutanoate

butyl 2-butoxy-3-hydroxybutanoate (PubChem CID 87978706) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is butyl 2-butoxy-3-hydroxybutanoate.

Molecular Properties

Compound Namebutyl 2-butoxy-3-hydroxybutanoate
PubChem CID87978706
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Namebutyl 2-butoxy-3-hydroxybutanoate
SMILESCCCCOC(=O)C(OCCCC)C(C)O
InChIInChI=1S/C12H24O4/c1-4-6-8-15-11(10(3)13)12(14)16-9-7-5-2/h10-11,13H,4-9H2,1-3H3
InChIKeyCJAITMVKONZJNW-UHFFFAOYSA-N
XLogP1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
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

2-butoxy-3-hydroxybutanoic acid
CID 57027353
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
(2S)-2-butoxy-3-methylbutanoic acid
CID 88938476
2-butoxy-3,5-dihydroxyhexanoic acid
CID 88610477
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
butyl 2,2-dipropoxyacetate
CID 139936531
butyl hydrogen carbonate
CID 157271096
butyl 2-trimethylsilyloxypropanoate
CID 88549339
butyl 2-hydroxy-5-methyl-3-oxohexanoate
CID 89274822
butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid
CID 87380952

Frequently Asked Questions

What is the IUPAC name of butyl 2-butoxy-3-hydroxybutanoate?
The IUPAC name of butyl 2-butoxy-3-hydroxybutanoate (CID 87978706) is butyl 2-butoxy-3-hydroxybutanoate.
What is the SMILES notation for butyl 2-butoxy-3-hydroxybutanoate?
The canonical SMILES for butyl 2-butoxy-3-hydroxybutanoate is CCCCOC(=O)C(OCCCC)C(C)O.
What is the InChIKey of butyl 2-butoxy-3-hydroxybutanoate?
The InChIKey is CJAITMVKONZJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-4-6-8-15-11(10(3)13)12(14)16-9-7-5-2/h10-11,13H,4-9H2,1-3H3.
What are the key properties of butyl 2-butoxy-3-hydroxybutanoate?
butyl 2-butoxy-3-hydroxybutanoate has a molecular weight of 232.32 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-butoxy-3-hydroxybutanoate is sourced from PubChem (CID 87978706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).