[(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate

C11H18O5 — CID 134854539

IUPAC[(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate
SMILESCCC(OC(C)=O)/C(=C/CO)COC(C)=O
InChIInChI=1S/C11H18O5/c1-4-11(16-9(3)14)10(5-6-12)7-15-8(2)13/h5,11-12H,4,6-7H2,1-3H3/b10-5+
InChIKeyUSSLALVTWRHEOT-BJMVGYQFSA-N
MW230.26 g/mol
LogP0.81
Rot. Bonds6

About [(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate

[(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate (PubChem CID 134854539) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is [(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate.

Molecular Properties

Compound Name[(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate
PubChem CID134854539
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name[(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate
SMILESCCC(OC(C)=O)/C(=C/CO)COC(C)=O
InChIInChI=1S/C11H18O5/c1-4-11(16-9(3)14)10(5-6-12)7-15-8(2)13/h5,11-12H,4,6-7H2,1-3H3/b10-5+
InChIKeyUSSLALVTWRHEOT-BJMVGYQFSA-N
XLogP0.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate?
The IUPAC name of [(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate (CID 134854539) is [(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate.
What is the SMILES notation for [(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate?
The canonical SMILES for [(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate is CCC(OC(C)=O)/C(=C/CO)COC(C)=O.
What is the InChIKey of [(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate?
The InChIKey is USSLALVTWRHEOT-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-11(16-9(3)14)10(5-6-12)7-15-8(2)13/h5,11-12H,4,6-7H2,1-3H3/b10-5+.
What are the key properties of [(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate?
[(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate has a molecular weight of 230.26 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3-acetyloxy-2-(2-hydroxyethylidene)pentyl] acetate is sourced from PubChem (CID 134854539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).