[2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate

C10H18O8 — CID 57139885

IUPAC[2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC(C(O)O)(C(O)O)C(O)O
InChIInChI=1S/C10H18O8/c1-3-5(2)6(11)18-4-10(7(12)13,8(14)15)9(16)17/h3,7-9,12-17H,4H2,1-2H3
InChIKeyCLRJFGVPKPMMPO-UHFFFAOYSA-N
MW266.25 g/mol
LogP-2.59
Rot. Bonds6

About [2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate

[2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate (PubChem CID 57139885) has the molecular formula C10H18O8 and a molecular weight of 266.25 g/mol. Its IUPAC name is [2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate
PubChem CID57139885
Molecular FormulaC10H18O8
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC Name[2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC(C(O)O)(C(O)O)C(O)O
InChIInChI=1S/C10H18O8/c1-3-5(2)6(11)18-4-10(7(12)13,8(14)15)9(16)17/h3,7-9,12-17H,4H2,1-2H3
InChIKeyCLRJFGVPKPMMPO-UHFFFAOYSA-N
XLogP-2.59
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.25
LogP ≤ 5-2.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate?
The IUPAC name of [2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate (CID 57139885) is [2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate.
What is the SMILES notation for [2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate?
The canonical SMILES for [2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate is CC=C(C)C(=O)OCC(C(O)O)(C(O)O)C(O)O.
What is the InChIKey of [2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate?
The InChIKey is CLRJFGVPKPMMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O8/c1-3-5(2)6(11)18-4-10(7(12)13,8(14)15)9(16)17/h3,7-9,12-17H,4H2,1-2H3.
What are the key properties of [2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate?
[2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate has a molecular weight of 266.25 g/mol, XLogP of -2.59, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate is sourced from PubChem (CID 57139885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).