benzyl 4-oxoheptan-3-yl carbonate

C15H20O4 — CID 135037273

IUPACbenzyl 4-oxoheptan-3-yl carbonate
SMILESCCCC(=O)C(CC)OC(=O)OCc1ccccc1
InChIInChI=1S/C15H20O4/c1-3-8-13(16)14(4-2)19-15(17)18-11-12-9-6-5-7-10-12/h5-7,9-10,14H,3-4,8,11H2,1-2H3
InChIKeyAWDCAAIJBCMBGN-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.49
Rot. Bonds7

About benzyl 4-oxoheptan-3-yl carbonate

benzyl 4-oxoheptan-3-yl carbonate (PubChem CID 135037273) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is benzyl 4-oxoheptan-3-yl carbonate.

Molecular Properties

Compound Namebenzyl 4-oxoheptan-3-yl carbonate
PubChem CID135037273
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namebenzyl 4-oxoheptan-3-yl carbonate
SMILESCCCC(=O)C(CC)OC(=O)OCc1ccccc1
InChIInChI=1S/C15H20O4/c1-3-8-13(16)14(4-2)19-15(17)18-11-12-9-6-5-7-10-12/h5-7,9-10,14H,3-4,8,11H2,1-2H3
InChIKeyAWDCAAIJBCMBGN-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-oxoheptan-3-yl carbonate?
The IUPAC name of benzyl 4-oxoheptan-3-yl carbonate (CID 135037273) is benzyl 4-oxoheptan-3-yl carbonate.
What is the SMILES notation for benzyl 4-oxoheptan-3-yl carbonate?
The canonical SMILES for benzyl 4-oxoheptan-3-yl carbonate is CCCC(=O)C(CC)OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-oxoheptan-3-yl carbonate?
The InChIKey is AWDCAAIJBCMBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-8-13(16)14(4-2)19-15(17)18-11-12-9-6-5-7-10-12/h5-7,9-10,14H,3-4,8,11H2,1-2H3.
What are the key properties of benzyl 4-oxoheptan-3-yl carbonate?
benzyl 4-oxoheptan-3-yl carbonate has a molecular weight of 264.32 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-oxoheptan-3-yl carbonate is sourced from PubChem (CID 135037273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).