ethyl [(E)-hex-2-enyl] carbonate

C9H16O3 — CID 10910023

IUPACethyl [(E)-hex-2-enyl] carbonate
SMILESCCC/C=C/COC(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-5-6-7-8-12-9(10)11-4-2/h6-7H,3-5,8H2,1-2H3/b7-6+
InChIKeyVNWSVNMUPTZQMT-VOTSOKGWSA-N
MW172.22 g/mol
LogP2.52
Rot. Bonds5

About ethyl [(E)-hex-2-enyl] carbonate

ethyl [(E)-hex-2-enyl] carbonate (PubChem CID 10910023) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl [(E)-hex-2-enyl] carbonate.

Molecular Properties

Compound Nameethyl [(E)-hex-2-enyl] carbonate
PubChem CID10910023
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl [(E)-hex-2-enyl] carbonate
SMILESCCC/C=C/COC(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-5-6-7-8-12-9(10)11-4-2/h6-7H,3-5,8H2,1-2H3/b7-6+
InChIKeyVNWSVNMUPTZQMT-VOTSOKGWSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [(E)-hex-2-enyl] carbonate?
The IUPAC name of ethyl [(E)-hex-2-enyl] carbonate (CID 10910023) is ethyl [(E)-hex-2-enyl] carbonate.
What is the SMILES notation for ethyl [(E)-hex-2-enyl] carbonate?
The canonical SMILES for ethyl [(E)-hex-2-enyl] carbonate is CCC/C=C/COC(=O)OCC.
What is the InChIKey of ethyl [(E)-hex-2-enyl] carbonate?
The InChIKey is VNWSVNMUPTZQMT-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-6-7-8-12-9(10)11-4-2/h6-7H,3-5,8H2,1-2H3/b7-6+.
What are the key properties of ethyl [(E)-hex-2-enyl] carbonate?
ethyl [(E)-hex-2-enyl] carbonate has a molecular weight of 172.22 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(E)-hex-2-enyl] carbonate is sourced from PubChem (CID 10910023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).