(1-acetyloxy-2-propyloct-2-enyl) acetate

C15H26O4 — CID 123500904

IUPAC(1-acetyloxy-2-propyloct-2-enyl) acetate
SMILESCCCCCC=C(CCC)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C15H26O4/c1-5-7-8-9-11-14(10-6-2)15(18-12(3)16)19-13(4)17/h11,15H,5-10H2,1-4H3
InChIKeyGQDAMRYIQFVXTG-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.75
Rot. Bonds9

About (1-acetyloxy-2-propyloct-2-enyl) acetate

(1-acetyloxy-2-propyloct-2-enyl) acetate (PubChem CID 123500904) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1-acetyloxy-2-propyloct-2-enyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-2-propyloct-2-enyl) acetate
PubChem CID123500904
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(1-acetyloxy-2-propyloct-2-enyl) acetate
SMILESCCCCCC=C(CCC)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C15H26O4/c1-5-7-8-9-11-14(10-6-2)15(18-12(3)16)19-13(4)17/h11,15H,5-10H2,1-4H3
InChIKeyGQDAMRYIQFVXTG-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2-propyloct-2-enyl) acetate?
The IUPAC name of (1-acetyloxy-2-propyloct-2-enyl) acetate (CID 123500904) is (1-acetyloxy-2-propyloct-2-enyl) acetate.
What is the SMILES notation for (1-acetyloxy-2-propyloct-2-enyl) acetate?
The canonical SMILES for (1-acetyloxy-2-propyloct-2-enyl) acetate is CCCCCC=C(CCC)C(OC(C)=O)OC(C)=O.
What is the InChIKey of (1-acetyloxy-2-propyloct-2-enyl) acetate?
The InChIKey is GQDAMRYIQFVXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-7-8-9-11-14(10-6-2)15(18-12(3)16)19-13(4)17/h11,15H,5-10H2,1-4H3.
What are the key properties of (1-acetyloxy-2-propyloct-2-enyl) acetate?
(1-acetyloxy-2-propyloct-2-enyl) acetate has a molecular weight of 270.37 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2-propyloct-2-enyl) acetate is sourced from PubChem (CID 123500904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).