tert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate

C12H24O4 — CID 166815320

IUPACtert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate
SMILESCC(COCCCO)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H24O4/c1-10(9-15-7-5-6-13)8-11(14)16-12(2,3)4/h10,13H,5-9H2,1-4H3
InChIKeyULJNAIQMNXHXML-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.75
Rot. Bonds7

About tert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate

tert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate (PubChem CID 166815320) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate
PubChem CID166815320
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Nametert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate
SMILESCC(COCCCO)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H24O4/c1-10(9-15-7-5-6-13)8-11(14)16-12(2,3)4/h10,13H,5-9H2,1-4H3
InChIKeyULJNAIQMNXHXML-UHFFFAOYSA-N
XLogP1.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.75
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

tert-butyl 3-methyloctanoate
CID 118562795
tert-butyl (3R)-3-methylpentanoate
CID 158245009
(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 139971647
tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate
CID 123336860
tert-butyl 3,5-dimethyldodecanoate
CID 118536069
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
ditert-butyl 3-(2-hydroxyethyl)pentanedioate
CID 57305797
3-(2-methylhexoxy)propan-1-ol
CID 134975986
tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
CID 89312273
1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
CID 173342671
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl 3-(1-hydroxypropan-2-ylamino)butanoate
CID 110012338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate?
The IUPAC name of tert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate (CID 166815320) is tert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate.
What is the SMILES notation for tert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate?
The canonical SMILES for tert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate is CC(COCCCO)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate?
The InChIKey is ULJNAIQMNXHXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-10(9-15-7-5-6-13)8-11(14)16-12(2,3)4/h10,13H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate?
tert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate has a molecular weight of 232.32 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxypropoxy)-3-methylbutanoate is sourced from PubChem (CID 166815320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).