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

C22H40O5 — CID 14191878

IUPACmethyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
SMILESCCCCC[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@H](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+/t18-,19+,20+/m1/s1
InChIKeyGNQYZJVASBFDMV-DUYYGDEDSA-N
MW384.56 g/mol
LogP4.91
Rot. Bonds14

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

methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate (PubChem CID 14191878) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate.

Molecular Properties

Compound Namemethyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
PubChem CID14191878
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Namemethyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
SMILESCCCCC[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@H](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+/t18-,19+,20+/m1/s1
InChIKeyGNQYZJVASBFDMV-DUYYGDEDSA-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'}

Analyze methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
(E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
CID 25170830
ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 155000484
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl (5Z,8S,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-hydroxydeca-5,9-dienoate
CID 11015057
methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 134275844
methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 158597699
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183
methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate
CID 10882822
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
methyl 7-[4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]thiolan-2-yl]heptanoate
CID 70624657

Frequently Asked Questions

What is the IUPAC name of methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate?
The IUPAC name of methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate (CID 14191878) is methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate.
What is the SMILES notation for methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate?
The canonical SMILES for methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate is CCCCC[C@@H]1OC(C)(C)O[C@H]1/C=C/[C@H](O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate?
The InChIKey is GNQYZJVASBFDMV-DUYYGDEDSA-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+/t18-,19+,20+/m1/s1.
What are the key properties of methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate?
methyl (E,9R)-11-[(4S,5S)-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,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate is sourced from PubChem (CID 14191878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).