ethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate

C14H24O4 — CID 135050101

IUPACethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate
SMILESCCOC(=O)/C=C/CCC(C)(C)CCOC(C)=O
InChIInChI=1S/C14H24O4/c1-5-17-13(16)8-6-7-9-14(3,4)10-11-18-12(2)15/h6,8H,5,7,9-11H2,1-4H3/b8-6+
InChIKeyOSUCZBKNHFHUPK-SOFGYWHQSA-N
MW256.34 g/mol
LogP2.87
Rot. Bonds8

About ethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate

ethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate (PubChem CID 135050101) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate
PubChem CID135050101
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate
SMILESCCOC(=O)/C=C/CCC(C)(C)CCOC(C)=O
InChIInChI=1S/C14H24O4/c1-5-17-13(16)8-6-7-9-14(3,4)10-11-18-12(2)15/h6,8H,5,7,9-11H2,1-4H3/b8-6+
InChIKeyOSUCZBKNHFHUPK-SOFGYWHQSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate?
The IUPAC name of ethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate (CID 135050101) is ethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate.
What is the SMILES notation for ethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate?
The canonical SMILES for ethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate is CCOC(=O)/C=C/CCC(C)(C)CCOC(C)=O.
What is the InChIKey of ethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate?
The InChIKey is OSUCZBKNHFHUPK-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-17-13(16)8-6-7-9-14(3,4)10-11-18-12(2)15/h6,8H,5,7,9-11H2,1-4H3/b8-6+.
What are the key properties of ethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate?
ethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-8-acetyloxy-6,6-dimethyloct-2-enoate is sourced from PubChem (CID 135050101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).