2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane

C13H20O3 — CID 88903670

IUPAC2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane
SMILESC/C=C\C(=C/CC)C1(CC2CO2)OCCO1
InChIInChI=1S/C13H20O3/c1-3-5-11(6-4-2)13(9-12-10-14-12)15-7-8-16-13/h3,5-6,12H,4,7-10H2,1-2H3/b5-3-,11-6+
InChIKeyDXBSALUVICBBHT-GGKXIICKSA-N
MW224.30 g/mol
LogP2.43
Rot. Bonds5

About 2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane

2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane (PubChem CID 88903670) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane
PubChem CID88903670
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane
SMILESC/C=C\C(=C/CC)C1(CC2CO2)OCCO1
InChIInChI=1S/C13H20O3/c1-3-5-11(6-4-2)13(9-12-10-14-12)15-7-8-16-13/h3,5-6,12H,4,7-10H2,1-2H3/b5-3-,11-6+
InChIKeyDXBSALUVICBBHT-GGKXIICKSA-N
XLogP2.43
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane?
The IUPAC name of 2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane (CID 88903670) is 2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane.
What is the SMILES notation for 2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane?
The canonical SMILES for 2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane is C/C=C\C(=C/CC)C1(CC2CO2)OCCO1.
What is the InChIKey of 2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane?
The InChIKey is DXBSALUVICBBHT-GGKXIICKSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-5-11(6-4-2)13(9-12-10-14-12)15-7-8-16-13/h3,5-6,12H,4,7-10H2,1-2H3/b5-3-,11-6+.
What are the key properties of 2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane?
2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane has a molecular weight of 224.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-(oxiran-2-ylmethyl)-1,3-dioxolane is sourced from PubChem (CID 88903670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).