(3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate

C11H20O3 — CID 57255254

IUPAC(3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC(C)C(O)CC
InChIInChI=1S/C11H20O3/c1-5-8(3)11(13)14-7-9(4)10(12)6-2/h5,9-10,12H,6-7H2,1-4H3
InChIKeyPSQBNOSQUVSNDR-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.90
Rot. Bonds5

About (3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate

(3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate (PubChem CID 57255254) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate
PubChem CID57255254
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC(C)C(O)CC
InChIInChI=1S/C11H20O3/c1-5-8(3)11(13)14-7-9(4)10(12)6-2/h5,9-10,12H,6-7H2,1-4H3
InChIKeyPSQBNOSQUVSNDR-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.90
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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Related Compounds

[(2R)-2-methylbutyl] (Z)-2-methylbut-2-enoate
CID 92973620
2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate
CID 141180344
[2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate
CID 163045211
[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428941
1-hydroxypropyl 2-methylbut-2-enoate
CID 174401759
2-hydroxypropyl 5-hydroxy-2-methylhept-2-enoate
CID 57065563
[7-methyl-8-(2-methylbut-2-enoyloxy)octyl] 2-methylbut-2-enoate
CID 91245121
2-(2-methylpropoxy)ethyl 2-methylbut-2-enoate
CID 174686626
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
[2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate
CID 57139885
2-(dimethylamino)propyl (E)-3-methyl-2-methylidenepent-3-enoate
CID 141191229
ethanamine;methyl 2-methylbut-2-enoate
CID 175288046

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate?
The IUPAC name of (3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate (CID 57255254) is (3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate.
What is the SMILES notation for (3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate?
The canonical SMILES for (3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate is CC=C(C)C(=O)OCC(C)C(O)CC.
What is the InChIKey of (3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate?
The InChIKey is PSQBNOSQUVSNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-8(3)11(13)14-7-9(4)10(12)6-2/h5,9-10,12H,6-7H2,1-4H3.
What are the key properties of (3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate?
(3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate has a molecular weight of 200.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate is sourced from PubChem (CID 57255254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).