methyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate

C22H40O5 — CID 14191876

IUPACmethyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate
SMILESCCCCCC1OC(C)(C)OC1/C=C/C(O)CCCCCCCC(=O)OC
InChIInChI=1S/C22H40O5/c1-5-6-10-14-19-20(27-22(2,3)26-19)17-16-18(23)13-11-8-7-9-12-15-21(24)25-4/h16-20,23H,5-15H2,1-4H3/b17-16+
InChIKeyGNQYZJVASBFDMV-WUKNDPDISA-N
MW384.56 g/mol
LogP4.91
Rot. Bonds14

About methyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate

methyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate (PubChem CID 14191876) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is methyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate.

Molecular Properties

Compound Namemethyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate
PubChem CID14191876
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Namemethyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate
SMILESCCCCCC1OC(C)(C)OC1/C=C/C(O)CCCCCCCC(=O)OC
InChIInChI=1S/C22H40O5/c1-5-6-10-14-19-20(27-22(2,3)26-19)17-16-18(23)13-11-8-7-9-12-15-21(24)25-4/h16-20,23H,5-15H2,1-4H3/b17-16+
InChIKeyGNQYZJVASBFDMV-WUKNDPDISA-N
XLogP4.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate?
The IUPAC name of methyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate (CID 14191876) is methyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate.
What is the SMILES notation for methyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate?
The canonical SMILES for methyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate is CCCCCC1OC(C)(C)OC1/C=C/C(O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate?
The InChIKey is GNQYZJVASBFDMV-WUKNDPDISA-N. The full InChI is InChI=1S/C22H40O5/c1-5-6-10-14-19-20(27-22(2,3)26-19)17-16-18(23)13-11-8-7-9-12-15-21(24)25-4/h16-20,23H,5-15H2,1-4H3/b17-16+.
What are the key properties of methyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate?
methyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate has a molecular weight of 384.56 g/mol, XLogP of 4.91, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-11-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)-9-hydroxyundec-10-enoate is sourced from PubChem (CID 14191876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).