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

C13H24O4 — CID 134896354

IUPACpropan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)pentanoate
SMILESCCC(O)C(OCC=C(C)C)C(=O)OC(C)C
InChIInChI=1S/C13H24O4/c1-6-11(14)12(13(15)17-10(4)5)16-8-7-9(2)3/h7,10-12,14H,6,8H2,1-5H3
InChIKeyIBPWECQISOVPJA-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.06
Rot. Bonds7

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

propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)pentanoate (PubChem CID 134896354) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)pentanoate
PubChem CID134896354
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namepropan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)pentanoate
SMILESCCC(O)C(OCC=C(C)C)C(=O)OC(C)C
InChIInChI=1S/C13H24O4/c1-6-11(14)12(13(15)17-10(4)5)16-8-7-9(2)3/h7,10-12,14H,6,8H2,1-5H3
InChIKeyIBPWECQISOVPJA-UHFFFAOYSA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.06
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)pentanoate?
The IUPAC name of propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)pentanoate (CID 134896354) is propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)pentanoate.
What is the SMILES notation for propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)pentanoate?
The canonical SMILES for propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)pentanoate is CCC(O)C(OCC=C(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)pentanoate?
The InChIKey is IBPWECQISOVPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-11(14)12(13(15)17-10(4)5)16-8-7-9(2)3/h7,10-12,14H,6,8H2,1-5H3.
What are the key properties of propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)pentanoate?
propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)pentanoate has a molecular weight of 244.33 g/mol, XLogP of 2.06, 7 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)pentanoate is sourced from PubChem (CID 134896354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).