hydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate

C7H14O4 — CID 23370755

IUPAChydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OCO
InChIInChI=1S/C7H14O4/c1-3-7(2,4-8)6(10)11-5-9/h8-9H,3-5H2,1-2H3
InChIKeyVQJBIWWSCKJSCO-UHFFFAOYSA-N
MW162.18 g/mol
LogP-0.11
Rot. Bonds4

About hydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate

hydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 23370755) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is hydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Namehydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate
PubChem CID23370755
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Namehydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OCO
InChIInChI=1S/C7H14O4/c1-3-7(2,4-8)6(10)11-5-9/h8-9H,3-5H2,1-2H3
InChIKeyVQJBIWWSCKJSCO-UHFFFAOYSA-N
XLogP-0.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate?
The IUPAC name of hydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate (CID 23370755) is hydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate.
What is the SMILES notation for hydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate?
The canonical SMILES for hydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate is CCC(C)(CO)C(=O)OCO.
What is the InChIKey of hydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate?
The InChIKey is VQJBIWWSCKJSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-3-7(2,4-8)6(10)11-5-9/h8-9H,3-5H2,1-2H3.
What are the key properties of hydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate?
hydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 162.18 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 23370755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).