methyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate

C14H24O4 — CID 163654279

IUPACmethyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate
SMILESCC/C=C/CC(O)(CC(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-6-7-8-9-14(17,10-11(15)18-5)12(16)13(2,3)4/h7-8,17H,6,9-10H2,1-5H3/b8-7+
InChIKeyITVFADXPLZYFFW-BQYQJAHWSA-N
MW256.34 g/mol
LogP2.25
Rot. Bonds6

About methyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate

methyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate (PubChem CID 163654279) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is methyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate
PubChem CID163654279
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namemethyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate
SMILESCC/C=C/CC(O)(CC(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-6-7-8-9-14(17,10-11(15)18-5)12(16)13(2,3)4/h7-8,17H,6,9-10H2,1-5H3/b8-7+
InChIKeyITVFADXPLZYFFW-BQYQJAHWSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate?
The IUPAC name of methyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate (CID 163654279) is methyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate.
What is the SMILES notation for methyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate?
The canonical SMILES for methyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate is CC/C=C/CC(O)(CC(=O)OC)C(=O)C(C)(C)C.
What is the InChIKey of methyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate?
The InChIKey is ITVFADXPLZYFFW-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-7-8-9-14(17,10-11(15)18-5)12(16)13(2,3)4/h7-8,17H,6,9-10H2,1-5H3/b8-7+.
What are the key properties of methyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate?
methyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,2-dimethylpropanoyl)-3-hydroxyoct-5-enoate is sourced from PubChem (CID 163654279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).