dipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate

C14H24O6 — CID 71300278

IUPACdipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC(CO)(CO)C1
InChIInChI=1S/C14H24O6/c1-9(2)19-11(17)14(12(18)20-10(3)4)5-13(6-14,7-15)8-16/h9-10,15-16H,5-8H2,1-4H3
InChIKeyAICYMJWDJZJQDT-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.64
Rot. Bonds6

About dipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate

dipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate (PubChem CID 71300278) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is dipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate
PubChem CID71300278
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Namedipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC(CO)(CO)C1
InChIInChI=1S/C14H24O6/c1-9(2)19-11(17)14(12(18)20-10(3)4)5-13(6-14,7-15)8-16/h9-10,15-16H,5-8H2,1-4H3
InChIKeyAICYMJWDJZJQDT-UHFFFAOYSA-N
XLogP0.64
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate?
The IUPAC name of dipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate (CID 71300278) is dipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate?
The canonical SMILES for dipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate is CC(C)OC(=O)C1(C(=O)OC(C)C)CC(CO)(CO)C1.
What is the InChIKey of dipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate?
The InChIKey is AICYMJWDJZJQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-9(2)19-11(17)14(12(18)20-10(3)4)5-13(6-14,7-15)8-16/h9-10,15-16H,5-8H2,1-4H3.
What are the key properties of dipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate?
dipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate has a molecular weight of 288.34 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 71300278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).