ethyl hex-1-en-3-yl carbonate

C9H16O3 — CID 11073871

IUPACethyl hex-1-en-3-yl carbonate
SMILESC=CC(CCC)OC(=O)OCC
InChIInChI=1S/C9H16O3/c1-4-7-8(5-2)12-9(10)11-6-3/h5,8H,2,4,6-7H2,1,3H3
InChIKeyZRZGTTBSESQXDD-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.51
Rot. Bonds5

About ethyl hex-1-en-3-yl carbonate

ethyl hex-1-en-3-yl carbonate (PubChem CID 11073871) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl hex-1-en-3-yl carbonate.

Molecular Properties

Compound Nameethyl hex-1-en-3-yl carbonate
PubChem CID11073871
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl hex-1-en-3-yl carbonate
SMILESC=CC(CCC)OC(=O)OCC
InChIInChI=1S/C9H16O3/c1-4-7-8(5-2)12-9(10)11-6-3/h5,8H,2,4,6-7H2,1,3H3
InChIKeyZRZGTTBSESQXDD-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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 hex-1-en-3-yl carbonate?
The IUPAC name of ethyl hex-1-en-3-yl carbonate (CID 11073871) is ethyl hex-1-en-3-yl carbonate.
What is the SMILES notation for ethyl hex-1-en-3-yl carbonate?
The canonical SMILES for ethyl hex-1-en-3-yl carbonate is C=CC(CCC)OC(=O)OCC.
What is the InChIKey of ethyl hex-1-en-3-yl carbonate?
The InChIKey is ZRZGTTBSESQXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-7-8(5-2)12-9(10)11-6-3/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of ethyl hex-1-en-3-yl carbonate?
ethyl hex-1-en-3-yl carbonate has a molecular weight of 172.22 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hex-1-en-3-yl carbonate is sourced from PubChem (CID 11073871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).