butyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate

C17H28O4 — CID 102579224

IUPACbutyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate
SMILESCCCCOC(=O)/C=C/C(CCC)=C(\CCC)OC(C)=O
InChIInChI=1S/C17H28O4/c1-5-8-13-20-17(19)12-11-15(9-6-2)16(10-7-3)21-14(4)18/h11-12H,5-10,13H2,1-4H3/b12-11+,16-15+
InChIKeyRPNSSIICLGVTDI-YBAIQQBHSA-N
MW296.41 g/mol
LogP4.30
Rot. Bonds10

About butyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate

butyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate (PubChem CID 102579224) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is butyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate.

Molecular Properties

Compound Namebutyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate
PubChem CID102579224
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namebutyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate
SMILESCCCCOC(=O)/C=C/C(CCC)=C(\CCC)OC(C)=O
InChIInChI=1S/C17H28O4/c1-5-8-13-20-17(19)12-11-15(9-6-2)16(10-7-3)21-14(4)18/h11-12H,5-10,13H2,1-4H3/b12-11+,16-15+
InChIKeyRPNSSIICLGVTDI-YBAIQQBHSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate?
The IUPAC name of butyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate (CID 102579224) is butyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate.
What is the SMILES notation for butyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate?
The canonical SMILES for butyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate is CCCCOC(=O)/C=C/C(CCC)=C(\CCC)OC(C)=O.
What is the InChIKey of butyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate?
The InChIKey is RPNSSIICLGVTDI-YBAIQQBHSA-N. The full InChI is InChI=1S/C17H28O4/c1-5-8-13-20-17(19)12-11-15(9-6-2)16(10-7-3)21-14(4)18/h11-12H,5-10,13H2,1-4H3/b12-11+,16-15+.
What are the key properties of butyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate?
butyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate has a molecular weight of 296.41 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2E,4E)-5-acetyloxy-4-propylocta-2,4-dienoate is sourced from PubChem (CID 102579224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).