dipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate

C12H20O5 — CID 69000787

IUPACdipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC(O)C1
InChIInChI=1S/C12H20O5/c1-7(2)16-10(14)12(5-9(13)6-12)11(15)17-8(3)4/h7-9,13H,5-6H2,1-4H3
InChIKeyKGJGEGCBWIXNRP-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.03
Rot. Bonds4

About dipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate

dipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate (PubChem CID 69000787) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is dipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate
PubChem CID69000787
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namedipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC(O)C1
InChIInChI=1S/C12H20O5/c1-7(2)16-10(14)12(5-9(13)6-12)11(15)17-8(3)4/h7-9,13H,5-6H2,1-4H3
InChIKeyKGJGEGCBWIXNRP-UHFFFAOYSA-N
XLogP1.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxycyclobutane-1,1-dicarboxylate?
The IUPAC name of dipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate (CID 69000787) is dipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate?
The canonical SMILES for dipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate is CC(C)OC(=O)C1(C(=O)OC(C)C)CC(O)C1.
What is the InChIKey of dipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate?
The InChIKey is KGJGEGCBWIXNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-7(2)16-10(14)12(5-9(13)6-12)11(15)17-8(3)4/h7-9,13H,5-6H2,1-4H3.
What are the key properties of dipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate?
dipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 3-hydroxycyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 69000787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).