hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate

C10H18O7 — CID 91401139

IUPAChydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate
SMILESCC(=COCC(CO)(CO)CO)C(=O)OCO
InChIInChI=1S/C10H18O7/c1-8(9(15)17-7-14)2-16-6-10(3-11,4-12)5-13/h2,11-14H,3-7H2,1H3
InChIKeyVQOTXWYPRJWFNE-UHFFFAOYSA-N
MW250.25 g/mol
LogP-1.64
Rot. Bonds8

About hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate

hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate (PubChem CID 91401139) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate.

Molecular Properties

Compound Namehydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate
PubChem CID91401139
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Namehydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate
SMILESCC(=COCC(CO)(CO)CO)C(=O)OCO
InChIInChI=1S/C10H18O7/c1-8(9(15)17-7-14)2-16-6-10(3-11,4-12)5-13/h2,11-14H,3-7H2,1H3
InChIKeyVQOTXWYPRJWFNE-UHFFFAOYSA-N
XLogP-1.64
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid
CID 87072003
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
hydroxymethyl 4-amino-2-methylbut-2-enoate
CID 57272835
hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid
CID 90920700
2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 151258676
2-hydroxyethyl 3-ethoxy-2-methylprop-2-enoate
CID 173011903
propyl (E)-3-ethoxy-2-methylprop-2-enoate
CID 88810340
bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067121
6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid
CID 139813753
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate?
The IUPAC name of hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate (CID 91401139) is hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate.
What is the SMILES notation for hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate?
The canonical SMILES for hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate is CC(=COCC(CO)(CO)CO)C(=O)OCO.
What is the InChIKey of hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate?
The InChIKey is VQOTXWYPRJWFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O7/c1-8(9(15)17-7-14)2-16-6-10(3-11,4-12)5-13/h2,11-14H,3-7H2,1H3.
What are the key properties of hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate?
hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate has a molecular weight of 250.25 g/mol, XLogP of -1.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate is sourced from PubChem (CID 91401139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).