propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate

C12H22O4 — CID 134857338

IUPACpropan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate
SMILESCC(C)=CCOC(C(=O)OC(C)C)C(C)O
InChIInChI=1S/C12H22O4/c1-8(2)6-7-15-11(10(5)13)12(14)16-9(3)4/h6,9-11,13H,7H2,1-5H3
InChIKeyHIPNZMOZANIMHG-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.67
Rot. Bonds6

About propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate

propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate (PubChem CID 134857338) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate.

Molecular Properties

Compound Namepropan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate
PubChem CID134857338
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namepropan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate
SMILESCC(C)=CCOC(C(=O)OC(C)C)C(C)O
InChIInChI=1S/C12H22O4/c1-8(2)6-7-15-11(10(5)13)12(14)16-9(3)4/h6,9-11,13H,7H2,1-5H3
InChIKeyHIPNZMOZANIMHG-UHFFFAOYSA-N
XLogP1.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate?
The IUPAC name of propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate (CID 134857338) is propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate.
What is the SMILES notation for propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate?
The canonical SMILES for propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate is CC(C)=CCOC(C(=O)OC(C)C)C(C)O.
What is the InChIKey of propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate?
The InChIKey is HIPNZMOZANIMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-8(2)6-7-15-11(10(5)13)12(14)16-9(3)4/h6,9-11,13H,7H2,1-5H3.
What are the key properties of propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate?
propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate has a molecular weight of 230.30 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate is sourced from PubChem (CID 134857338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).