[1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate

C10H18O5 — CID 22174301

IUPAC[1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CO)(CO)C(C)CO
InChIInChI=1S/C10H18O5/c1-7(2)9(14)15-10(5-12,6-13)8(3)4-11/h8,11-13H,1,4-6H2,2-3H3
InChIKeyJZFNFDWQFTXNCI-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.54
Rot. Bonds6

About [1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate

[1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate (PubChem CID 22174301) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is [1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate
PubChem CID22174301
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name[1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CO)(CO)C(C)CO
InChIInChI=1S/C10H18O5/c1-7(2)9(14)15-10(5-12,6-13)8(3)4-11/h8,11-13H,1,4-6H2,2-3H3
InChIKeyJZFNFDWQFTXNCI-UHFFFAOYSA-N
XLogP-0.54
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 22182119
[2-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 139619196
[1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate
CID 153344762
(3-ethyl-4-methyldecan-3-yl) 2-methylprop-2-enoate
CID 164546755
[1-hydroxy-2-(hydroxymethyl)-2-(2-methylprop-2-enoyloxy)nonan-3-yl] 2-methylprop-2-enoate
CID 139929012
(3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate
CID 160518137
[4-hydroxy-3,3-bis(hydroxymethyl)-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 172736329
2-methylprop-2-eneperoxoic acid;propane-1,2-diol
CID 87451287
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol
CID 87478259
[3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139612104
[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 87402298

Frequently Asked Questions

What is the IUPAC name of [1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate (CID 22174301) is [1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CO)(CO)C(C)CO.
What is the InChIKey of [1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate?
The InChIKey is JZFNFDWQFTXNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-7(2)9(14)15-10(5-12,6-13)8(3)4-11/h8,11-13H,1,4-6H2,2-3H3.
What are the key properties of [1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate?
[1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate has a molecular weight of 218.25 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 22174301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).