ethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate

C14H24O5 — CID 42642692

IUPACethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate
SMILESCCOC(=O)[C@@H](C)[C@@H](O)CC/C(C)=C/COC(C)=O
InChIInChI=1S/C14H24O5/c1-5-18-14(17)11(3)13(16)7-6-10(2)8-9-19-12(4)15/h8,11,13,16H,5-7,9H2,1-4H3/b10-8+/t11-,13-/m0/s1
InChIKeyWZCXCIXZPAWSQU-GAYDMYCYSA-N
MW272.34 g/mol
LogP1.84
Rot. Bonds8

About ethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate

ethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate (PubChem CID 42642692) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate.

Molecular Properties

Compound Nameethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate
PubChem CID42642692
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Nameethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate
SMILESCCOC(=O)[C@@H](C)[C@@H](O)CC/C(C)=C/COC(C)=O
InChIInChI=1S/C14H24O5/c1-5-18-14(17)11(3)13(16)7-6-10(2)8-9-19-12(4)15/h8,11,13,16H,5-7,9H2,1-4H3/b10-8+/t11-,13-/m0/s1
InChIKeyWZCXCIXZPAWSQU-GAYDMYCYSA-N
XLogP1.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.84
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 ethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate?
The IUPAC name of ethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate (CID 42642692) is ethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate.
What is the SMILES notation for ethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate?
The canonical SMILES for ethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate is CCOC(=O)[C@@H](C)[C@@H](O)CC/C(C)=C/COC(C)=O.
What is the InChIKey of ethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate?
The InChIKey is WZCXCIXZPAWSQU-GAYDMYCYSA-N. The full InChI is InChI=1S/C14H24O5/c1-5-18-14(17)11(3)13(16)7-6-10(2)8-9-19-12(4)15/h8,11,13,16H,5-7,9H2,1-4H3/b10-8+/t11-,13-/m0/s1.
What are the key properties of ethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate?
ethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate has a molecular weight of 272.34 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,3S)-8-acetyloxy-3-hydroxy-2,6-dimethyloct-6-enoate is sourced from PubChem (CID 42642692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).