butyl 4-hydroxy-4-methylpentanoate

C10H20O3 — CID 165499677

IUPACbutyl 4-hydroxy-4-methylpentanoate
SMILESCCCCOC(=O)CCC(C)(C)O
InChIInChI=1S/C10H20O3/c1-4-5-8-13-9(11)6-7-10(2,3)12/h12H,4-8H2,1-3H3
InChIKeyUVRSIXOGOGKWMK-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.88
Rot. Bonds6

About butyl 4-hydroxy-4-methylpentanoate

butyl 4-hydroxy-4-methylpentanoate (PubChem CID 165499677) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is butyl 4-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namebutyl 4-hydroxy-4-methylpentanoate
PubChem CID165499677
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namebutyl 4-hydroxy-4-methylpentanoate
SMILESCCCCOC(=O)CCC(C)(C)O
InChIInChI=1S/C10H20O3/c1-4-5-8-13-9(11)6-7-10(2,3)12/h12H,4-8H2,1-3H3
InChIKeyUVRSIXOGOGKWMK-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxy-4-methylpentanoate?
The IUPAC name of butyl 4-hydroxy-4-methylpentanoate (CID 165499677) is butyl 4-hydroxy-4-methylpentanoate.
What is the SMILES notation for butyl 4-hydroxy-4-methylpentanoate?
The canonical SMILES for butyl 4-hydroxy-4-methylpentanoate is CCCCOC(=O)CCC(C)(C)O.
What is the InChIKey of butyl 4-hydroxy-4-methylpentanoate?
The InChIKey is UVRSIXOGOGKWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-5-8-13-9(11)6-7-10(2,3)12/h12H,4-8H2,1-3H3.
What are the key properties of butyl 4-hydroxy-4-methylpentanoate?
butyl 4-hydroxy-4-methylpentanoate has a molecular weight of 188.27 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxy-4-methylpentanoate is sourced from PubChem (CID 165499677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).