ethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate

C13H22O4 — CID 71157864

IUPACethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate
SMILESCCC/C(=C\C(=O)OCC)CCC1OCCO1
InChIInChI=1S/C13H22O4/c1-3-5-11(10-12(14)15-4-2)6-7-13-16-8-9-17-13/h10,13H,3-9H2,1-2H3/b11-10+
InChIKeyKKSKPSICXOKUKR-ZHACJKMWSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds7

About ethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate

ethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate (PubChem CID 71157864) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate
PubChem CID71157864
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate
SMILESCCC/C(=C\C(=O)OCC)CCC1OCCO1
InChIInChI=1S/C13H22O4/c1-3-5-11(10-12(14)15-4-2)6-7-13-16-8-9-17-13/h10,13H,3-9H2,1-2H3/b11-10+
InChIKeyKKSKPSICXOKUKR-ZHACJKMWSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate (CID 71157864) is ethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate is CCC/C(=C\C(=O)OCC)CCC1OCCO1.
What is the InChIKey of ethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate?
The InChIKey is KKSKPSICXOKUKR-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-11(10-12(14)15-4-2)6-7-13-16-8-9-17-13/h10,13H,3-9H2,1-2H3/b11-10+.
What are the key properties of ethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate?
ethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(1,3-dioxolan-2-yl)ethyl]hex-2-enoate is sourced from PubChem (CID 71157864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).