dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate

C16H26O6 — CID 101499405

IUPACdipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate
SMILESCC(=O)OCC1CCCC1(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C16H26O6/c1-10(2)21-14(18)16(15(19)22-11(3)4)8-6-7-13(16)9-20-12(5)17/h10-11,13H,6-9H2,1-5H3
InChIKeyRLAGPODSMDUXEW-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.24
Rot. Bonds6

About dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate

dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 101499405) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate
PubChem CID101499405
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Namedipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate
SMILESCC(=O)OCC1CCCC1(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C16H26O6/c1-10(2)21-14(18)16(15(19)22-11(3)4)8-6-7-13(16)9-20-12(5)17/h10-11,13H,6-9H2,1-5H3
InChIKeyRLAGPODSMDUXEW-UHFFFAOYSA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate (CID 101499405) is dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate is CC(=O)OCC1CCCC1(C(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is RLAGPODSMDUXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-10(2)21-14(18)16(15(19)22-11(3)4)8-6-7-13(16)9-20-12(5)17/h10-11,13H,6-9H2,1-5H3.
What are the key properties of dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate?
dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(acetyloxymethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101499405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).