ethyl (2-oxocycloheptyl) carbonate

C10H16O4 — CID 135009018

IUPACethyl (2-oxocycloheptyl) carbonate
SMILESCCOC(=O)OC1CCCCCC1=O
InChIInChI=1S/C10H16O4/c1-2-13-10(12)14-9-7-5-3-4-6-8(9)11/h9H,2-7H2,1H3
InChIKeyPRPODUUQSCHBQQ-UHFFFAOYSA-N
MW200.23 g/mol
LogP2.06
Rot. Bonds2

About ethyl (2-oxocycloheptyl) carbonate

ethyl (2-oxocycloheptyl) carbonate (PubChem CID 135009018) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (2-oxocycloheptyl) carbonate.

Molecular Properties

Compound Nameethyl (2-oxocycloheptyl) carbonate
PubChem CID135009018
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (2-oxocycloheptyl) carbonate
SMILESCCOC(=O)OC1CCCCCC1=O
InChIInChI=1S/C10H16O4/c1-2-13-10(12)14-9-7-5-3-4-6-8(9)11/h9H,2-7H2,1H3
InChIKeyPRPODUUQSCHBQQ-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2-oxocycloheptyl) carbonate?
The IUPAC name of ethyl (2-oxocycloheptyl) carbonate (CID 135009018) is ethyl (2-oxocycloheptyl) carbonate.
What is the SMILES notation for ethyl (2-oxocycloheptyl) carbonate?
The canonical SMILES for ethyl (2-oxocycloheptyl) carbonate is CCOC(=O)OC1CCCCCC1=O.
What is the InChIKey of ethyl (2-oxocycloheptyl) carbonate?
The InChIKey is PRPODUUQSCHBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-13-10(12)14-9-7-5-3-4-6-8(9)11/h9H,2-7H2,1H3.
What are the key properties of ethyl (2-oxocycloheptyl) carbonate?
ethyl (2-oxocycloheptyl) carbonate has a molecular weight of 200.23 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2-oxocycloheptyl) carbonate is sourced from PubChem (CID 135009018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).