butan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate

C16H24O6 — CID 139799925

IUPACbutan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate
SMILESCCC(C)OC(=O)CC1(C(=O)OC(C)CC)C(=O)CCC1=O
InChIInChI=1S/C16H24O6/c1-5-10(3)21-14(19)9-16(12(17)7-8-13(16)18)15(20)22-11(4)6-2/h10-11H,5-9H2,1-4H3
InChIKeySMNGMIZYGPOZHX-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.98
Rot. Bonds7

About butan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate

butan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate (PubChem CID 139799925) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is butan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate
PubChem CID139799925
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namebutan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate
SMILESCCC(C)OC(=O)CC1(C(=O)OC(C)CC)C(=O)CCC1=O
InChIInChI=1S/C16H24O6/c1-5-10(3)21-14(19)9-16(12(17)7-8-13(16)18)15(20)22-11(4)6-2/h10-11H,5-9H2,1-4H3
InChIKeySMNGMIZYGPOZHX-UHFFFAOYSA-N
XLogP1.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.98
H-Bond Donors ≤ 50
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 butan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate?
The IUPAC name of butan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate (CID 139799925) is butan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate.
What is the SMILES notation for butan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate?
The canonical SMILES for butan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate is CCC(C)OC(=O)CC1(C(=O)OC(C)CC)C(=O)CCC1=O.
What is the InChIKey of butan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate?
The InChIKey is SMNGMIZYGPOZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-5-10(3)21-14(19)9-16(12(17)7-8-13(16)18)15(20)22-11(4)6-2/h10-11H,5-9H2,1-4H3.
What are the key properties of butan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate?
butan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 1-(2-butan-2-yloxy-2-oxoethyl)-2,5-dioxocyclopentane-1-carboxylate is sourced from PubChem (CID 139799925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).