butyl 2-hydroxypropanoate;oxolan-2-ylmethanol

C12H24O5 — CID 135389284

IUPACbutyl 2-hydroxypropanoate;oxolan-2-ylmethanol
SMILESCCCCOC(=O)C(C)O.OCC1CCCO1
InChIInChI=1S/C7H14O3.C5H10O2/c1-3-4-5-10-7(9)6(2)8;6-4-5-2-1-3-7-5/h6,8H,3-5H2,1-2H3;5-6H,1-4H2
InChIKeyMDSXXFWTRSJNEY-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.87
Rot. Bonds5

About butyl 2-hydroxypropanoate;oxolan-2-ylmethanol

butyl 2-hydroxypropanoate;oxolan-2-ylmethanol (PubChem CID 135389284) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is butyl 2-hydroxypropanoate;oxolan-2-ylmethanol.

Molecular Properties

Compound Namebutyl 2-hydroxypropanoate;oxolan-2-ylmethanol
PubChem CID135389284
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Namebutyl 2-hydroxypropanoate;oxolan-2-ylmethanol
SMILESCCCCOC(=O)C(C)O.OCC1CCCO1
InChIInChI=1S/C7H14O3.C5H10O2/c1-3-4-5-10-7(9)6(2)8;6-4-5-2-1-3-7-5/h6,8H,3-5H2,1-2H3;5-6H,1-4H2
InChIKeyMDSXXFWTRSJNEY-UHFFFAOYSA-N
XLogP0.87
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-(oxolan-2-yl)acetate
CID 78876080
methanol;[(2S)-oxolan-2-yl]methanol
CID 144618761
2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid
CID 66894946
hexyl 3-(oxolan-2-yl)propanoate
CID 78876896
ethyl 2-hydroxy-3-(oxolan-2-yl)propanoate
CID 11788721
hydron;oxolan-2-ylmethanol
CID 174439667
oxolan-2-ylmethanol;hydrochloride
CID 155166529
3-[(2R)-oxolan-2-yl]propyl nonanoate
CID 98549345
3-[(2S)-oxolan-2-yl]propyl octanoate
CID 98092335
2-ethoxyethanol;oxolan-2-ylmethanol
CID 70426292
carbonochloridic acid;oxolan-2-ylmethanol
CID 161118728
octadecyl 2-hydroxypropanoate;zinc
CID 174699116

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxypropanoate;oxolan-2-ylmethanol?
The IUPAC name of butyl 2-hydroxypropanoate;oxolan-2-ylmethanol (CID 135389284) is butyl 2-hydroxypropanoate;oxolan-2-ylmethanol.
What is the SMILES notation for butyl 2-hydroxypropanoate;oxolan-2-ylmethanol?
The canonical SMILES for butyl 2-hydroxypropanoate;oxolan-2-ylmethanol is CCCCOC(=O)C(C)O.OCC1CCCO1.
What is the InChIKey of butyl 2-hydroxypropanoate;oxolan-2-ylmethanol?
The InChIKey is MDSXXFWTRSJNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3.C5H10O2/c1-3-4-5-10-7(9)6(2)8;6-4-5-2-1-3-7-5/h6,8H,3-5H2,1-2H3;5-6H,1-4H2.
What are the key properties of butyl 2-hydroxypropanoate;oxolan-2-ylmethanol?
butyl 2-hydroxypropanoate;oxolan-2-ylmethanol has a molecular weight of 248.32 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxypropanoate;oxolan-2-ylmethanol is sourced from PubChem (CID 135389284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).