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

C24H40O5 — CID 11015057

IUPACmethyl (5Z,8S,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-hydroxydeca-5,9-dienoate
SMILESCCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1/C=C/[C@@H](O)C/C=C\CCCC(=O)OC
InChIInChI=1S/C24H40O5/c1-5-6-7-8-9-13-16-21-22(29-24(2,3)28-21)19-18-20(25)15-12-10-11-14-17-23(26)27-4/h9-10,12-13,18-22,25H,5-8,11,14-17H2,1-4H3/b12-10-,13-9-,19-18+/t20-,21-,22+/m0/s1
InChIKeyNXYMXFDPXFFOFD-SGFRCOKZSA-N
MW408.58 g/mol
LogP5.24
Rot. Bonds14

About 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

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 (PubChem CID 11015057) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (5Z,8S,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-hydroxydeca-5,9-dienoate
PubChem CID11015057
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Namemethyl (5Z,8S,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-hydroxydeca-5,9-dienoate
SMILESCCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1/C=C/[C@@H](O)C/C=C\CCCC(=O)OC
InChIInChI=1S/C24H40O5/c1-5-6-7-8-9-13-16-21-22(29-24(2,3)28-21)19-18-20(25)15-12-10-11-14-17-23(26)27-4/h9-10,12-13,18-22,25H,5-8,11,14-17H2,1-4H3/b12-10-,13-9-,19-18+/t20-,21-,22+/m0/s1
InChIKeyNXYMXFDPXFFOFD-SGFRCOKZSA-N
XLogP5.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.24
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 (5Z,8S,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-hydroxydeca-5,9-dienoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-6-[5-[(1E,3E,7E,11Z)-9-hydroxytetradeca-1,3,7,11-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 155000483
methyl (Z)-6-[(4S,5R)-5-[(1E,3E,7E,9S,11Z)-9-hydroxytetradeca-1,3,7,11-tetraen-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 71519429
(5E,9E)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
CID 5353666
(5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
CID 23639334
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
ethyl (E)-3-[(4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]prop-2-enoate
CID 53354882
methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
CID 125183159
methyl (Z)-undec-5-enoate
CID 11469683
methyl (Z)-6-[2,2-dimethyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1,3-dioxolan-4-yl]hex-4-enoate
CID 168990684
methyl dodec-5-enoate
CID 86010951
methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate
CID 100982637
methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate
CID 11610350

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1/C=C/[C@@H](O)C/C=C\CCCC(=O)OC.
What is the InChIKey of 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?
The InChIKey is NXYMXFDPXFFOFD-SGFRCOKZSA-N. The full InChI is InChI=1S/C24H40O5/c1-5-6-7-8-9-13-16-21-22(29-24(2,3)28-21)19-18-20(25)15-12-10-11-14-17-23(26)27-4/h9-10,12-13,18-22,25H,5-8,11,14-17H2,1-4H3/b12-10-,13-9-,19-18+/t20-,21-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 408.58 g/mol, XLogP of 5.24, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11015057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).