[2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate

C13H18O4 — CID 102380278

IUPAC[2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate
SMILESC#CCC(CC=C)(COC(C)=O)COC(C)=O
InChIInChI=1S/C13H18O4/c1-5-7-13(8-6-2,9-16-11(3)14)10-17-12(4)15/h1,6H,2,7-10H2,3-4H3
InChIKeyKIUBKHWOVKAJLE-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.70
Rot. Bonds7

About [2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate

[2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate (PubChem CID 102380278) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate
PubChem CID102380278
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate
SMILESC#CCC(CC=C)(COC(C)=O)COC(C)=O
InChIInChI=1S/C13H18O4/c1-5-7-13(8-6-2,9-16-11(3)14)10-17-12(4)15/h1,6H,2,7-10H2,3-4H3
InChIKeyKIUBKHWOVKAJLE-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate (CID 102380278) is [2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate is C#CCC(CC=C)(COC(C)=O)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate?
The InChIKey is KIUBKHWOVKAJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-7-13(8-6-2,9-16-11(3)14)10-17-12(4)15/h1,6H,2,7-10H2,3-4H3.
What are the key properties of [2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate?
[2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate has a molecular weight of 238.28 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-prop-2-ynylpent-4-enyl] acetate is sourced from PubChem (CID 102380278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).