dipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate

C15H24O4 — CID 90403911

IUPACdipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC2(CCC2)C1
InChIInChI=1S/C15H24O4/c1-10(2)18-12(16)15(13(17)19-11(3)4)8-14(9-15)6-5-7-14/h10-11H,5-9H2,1-4H3
InChIKeyIEQKVJYZIKIBPQ-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.84
Rot. Bonds4

About dipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate

dipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate (PubChem CID 90403911) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is dipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate
PubChem CID90403911
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namedipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC2(CCC2)C1
InChIInChI=1S/C15H24O4/c1-10(2)18-12(16)15(13(17)19-11(3)4)8-14(9-15)6-5-7-14/h10-11H,5-9H2,1-4H3
InChIKeyIEQKVJYZIKIBPQ-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 spiro[3.3]heptane-2,2-dicarboxylate?
The IUPAC name of dipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate (CID 90403911) is dipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate is CC(C)OC(=O)C1(C(=O)OC(C)C)CC2(CCC2)C1.
What is the InChIKey of dipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate?
The InChIKey is IEQKVJYZIKIBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-10(2)18-12(16)15(13(17)19-11(3)4)8-14(9-15)6-5-7-14/h10-11H,5-9H2,1-4H3.
What are the key properties of dipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate?
dipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl spiro[3.3]heptane-2,2-dicarboxylate is sourced from PubChem (CID 90403911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).