ethyl octan-2-yl carbonate

C11H22O3 — CID 13296853

IUPACethyl octan-2-yl carbonate
SMILESCCCCCCC(C)OC(=O)OCC
InChIInChI=1S/C11H22O3/c1-4-6-7-8-9-10(3)14-11(12)13-5-2/h10H,4-9H2,1-3H3
InChIKeyMOJYDCHARQQDEP-UHFFFAOYSA-N
MW202.29 g/mol
LogP3.52
Rot. Bonds7

About ethyl octan-2-yl carbonate

ethyl octan-2-yl carbonate (PubChem CID 13296853) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is ethyl octan-2-yl carbonate.

Molecular Properties

Compound Nameethyl octan-2-yl carbonate
PubChem CID13296853
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Nameethyl octan-2-yl carbonate
SMILESCCCCCCC(C)OC(=O)OCC
InChIInChI=1S/C11H22O3/c1-4-6-7-8-9-10(3)14-11(12)13-5-2/h10H,4-9H2,1-3H3
InChIKeyMOJYDCHARQQDEP-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl octan-2-yl carbonate?
The IUPAC name of ethyl octan-2-yl carbonate (CID 13296853) is ethyl octan-2-yl carbonate.
What is the SMILES notation for ethyl octan-2-yl carbonate?
The canonical SMILES for ethyl octan-2-yl carbonate is CCCCCCC(C)OC(=O)OCC.
What is the InChIKey of ethyl octan-2-yl carbonate?
The InChIKey is MOJYDCHARQQDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-4-6-7-8-9-10(3)14-11(12)13-5-2/h10H,4-9H2,1-3H3.
What are the key properties of ethyl octan-2-yl carbonate?
ethyl octan-2-yl carbonate has a molecular weight of 202.29 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl octan-2-yl carbonate is sourced from PubChem (CID 13296853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).