2-methylbutyl 3-hydroxy-2-methylidenebutanoate

C10H18O3 — CID 101412557

IUPAC2-methylbutyl 3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(C)CC)C(C)O
InChIInChI=1S/C10H18O3/c1-5-7(2)6-13-10(12)8(3)9(4)11/h7,9,11H,3,5-6H2,1-2,4H3
InChIKeyBAAJXLRVWJHRQH-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.51
Rot. Bonds5

About 2-methylbutyl 3-hydroxy-2-methylidenebutanoate

2-methylbutyl 3-hydroxy-2-methylidenebutanoate (PubChem CID 101412557) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-methylbutyl 3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name2-methylbutyl 3-hydroxy-2-methylidenebutanoate
PubChem CID101412557
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-methylbutyl 3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(C)CC)C(C)O
InChIInChI=1S/C10H18O3/c1-5-7(2)6-13-10(12)8(3)9(4)11/h7,9,11H,3,5-6H2,1-2,4H3
InChIKeyBAAJXLRVWJHRQH-UHFFFAOYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 3-hydroxy-2-methylidenebutanoate?
The IUPAC name of 2-methylbutyl 3-hydroxy-2-methylidenebutanoate (CID 101412557) is 2-methylbutyl 3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for 2-methylbutyl 3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for 2-methylbutyl 3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OCC(C)CC)C(C)O.
What is the InChIKey of 2-methylbutyl 3-hydroxy-2-methylidenebutanoate?
The InChIKey is BAAJXLRVWJHRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-7(2)6-13-10(12)8(3)9(4)11/h7,9,11H,3,5-6H2,1-2,4H3.
What are the key properties of 2-methylbutyl 3-hydroxy-2-methylidenebutanoate?
2-methylbutyl 3-hydroxy-2-methylidenebutanoate has a molecular weight of 186.25 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 101412557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).