4-hydroxypentan-2-yl 2-methylbut-2-enoate

C10H18O3 — CID 91259423

IUPAC4-hydroxypentan-2-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)CC(C)O
InChIInChI=1S/C10H18O3/c1-5-7(2)10(12)13-9(4)6-8(3)11/h5,8-9,11H,6H2,1-4H3
InChIKeyOTHSFVHZPIOJIA-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds4

About 4-hydroxypentan-2-yl 2-methylbut-2-enoate

4-hydroxypentan-2-yl 2-methylbut-2-enoate (PubChem CID 91259423) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-hydroxypentan-2-yl 2-methylbut-2-enoate.

Molecular Properties

Compound Name4-hydroxypentan-2-yl 2-methylbut-2-enoate
PubChem CID91259423
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4-hydroxypentan-2-yl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(C)CC(C)O
InChIInChI=1S/C10H18O3/c1-5-7(2)10(12)13-9(4)6-8(3)11/h5,8-9,11H,6H2,1-4H3
InChIKeyOTHSFVHZPIOJIA-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.66
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

1,3-dihydroxybutyl (E)-2-methylbut-2-enoate
CID 88666656
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
4-hydroxypentan-2-yl acetate;methane
CID 161366769
1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate
CID 91698187
1-hydroxypropyl 2-methylbut-2-enoate
CID 174401759
[(2S,4S)-4-hydroxypentan-2-yl] methyl carbonate
CID 131855497
1-acetyloxyethyl (E)-2-methylbut-2-enoate
CID 87922241
4-hydroxypentan-2-yl N-methylcarbamate
CID 175361928
4,6-dihydroxyheptan-2-yl acetate
CID 118653103
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
ethyl 4-hydroxypentan-2-yl carbonate
CID 131742457
1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid
CID 142670732

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypentan-2-yl 2-methylbut-2-enoate?
The IUPAC name of 4-hydroxypentan-2-yl 2-methylbut-2-enoate (CID 91259423) is 4-hydroxypentan-2-yl 2-methylbut-2-enoate.
What is the SMILES notation for 4-hydroxypentan-2-yl 2-methylbut-2-enoate?
The canonical SMILES for 4-hydroxypentan-2-yl 2-methylbut-2-enoate is CC=C(C)C(=O)OC(C)CC(C)O.
What is the InChIKey of 4-hydroxypentan-2-yl 2-methylbut-2-enoate?
The InChIKey is OTHSFVHZPIOJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-7(2)10(12)13-9(4)6-8(3)11/h5,8-9,11H,6H2,1-4H3.
What are the key properties of 4-hydroxypentan-2-yl 2-methylbut-2-enoate?
4-hydroxypentan-2-yl 2-methylbut-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypentan-2-yl 2-methylbut-2-enoate is sourced from PubChem (CID 91259423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).