3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate

C13H22O5 — CID 141260257

IUPAC3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate
SMILESCC(C)=CC(=O)OC(=O)C(O)(CO)CC(C)(C)C
InChIInChI=1S/C13H22O5/c1-9(2)6-10(15)18-11(16)13(17,8-14)7-12(3,4)5/h6,14,17H,7-8H2,1-5H3
InChIKeyLCZGNCFMMVYBBR-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.18
Rot. Bonds4

About 3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate

3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate (PubChem CID 141260257) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate.

Molecular Properties

Compound Name3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate
PubChem CID141260257
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate
SMILESCC(C)=CC(=O)OC(=O)C(O)(CO)CC(C)(C)C
InChIInChI=1S/C13H22O5/c1-9(2)6-10(15)18-11(16)13(17,8-14)7-12(3,4)5/h6,14,17H,7-8H2,1-5H3
InChIKeyLCZGNCFMMVYBBR-UHFFFAOYSA-N
XLogP1.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate
CID 162648113
Propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)pentanoate
CID 134896354
2-Hydroxy-2-isopropyl-3-{[(e)-2-methylbut-2-enoyl]oxy}butanoic acid
CID 172432315
(2s,3r)-2-Hydroxy-2-isopropyl-3-{[(e)-2-methylbut-2-enoyl]oxy}butanoic acid
CID 172432316
3-Methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)butanoate
CID 141733310
2-Methylprop-2-enoyl 2-hydroxy-2-(hydroxymethyl)pentanoate
CID 142723454
methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate
CID 158072511
2,2-dimethylpentan-3-one;methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate
CID 158321310
2-Hydroxyethyl 5,5-dimethyl-3-(2-methylbut-2-enoyloxy)hexanoate
CID 173197441
(1-Hydroxy-4,4-dimethylpentan-2-yl) 2,2-dimethyl-3-(2-methylbut-2-enoyloxy)propanoate
CID 174235200

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate?
The IUPAC name of 3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate (CID 141260257) is 3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate.
What is the SMILES notation for 3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate?
The canonical SMILES for 3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate is CC(C)=CC(=O)OC(=O)C(O)(CO)CC(C)(C)C.
What is the InChIKey of 3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate?
The InChIKey is LCZGNCFMMVYBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-9(2)6-10(15)18-11(16)13(17,8-14)7-12(3,4)5/h6,14,17H,7-8H2,1-5H3.
What are the key properties of 3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate?
3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate has a molecular weight of 258.31 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate is sourced from PubChem (CID 141260257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).