methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate

C24H38O5 — CID 11112290

IUPACmethyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate
SMILESCCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1/C=C/C(=O)C/C=C\CCCC(=O)OC
InChIInChI=1S/C24H38O5/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/h9-10,12-13,18-19,21-22H,5-8,11,14-17H2,1-4H3/b12-10-,13-9-,19-18+/t21-,22+/m0/s1
InChIKeyRBRYBTCFNMHVEE-UAPMLDLOSA-N
MW406.56 g/mol
LogP5.45
Rot. Bonds14

About methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate

methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate (PubChem CID 11112290) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate.

Molecular Properties

Compound Namemethyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate
PubChem CID11112290
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Namemethyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate
SMILESCCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1/C=C/C(=O)C/C=C\CCCC(=O)OC
InChIInChI=1S/C24H38O5/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/h9-10,12-13,18-19,21-22H,5-8,11,14-17H2,1-4H3/b12-10-,13-9-,19-18+/t21-,22+/m0/s1
InChIKeyRBRYBTCFNMHVEE-UAPMLDLOSA-N
XLogP5.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate?
The IUPAC name of methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate (CID 11112290) is methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate.
What is the SMILES notation for methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate?
The canonical SMILES for methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate is CCCCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1/C=C/C(=O)C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate?
The InChIKey is RBRYBTCFNMHVEE-UAPMLDLOSA-N. The full InChI is InChI=1S/C24H38O5/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/h9-10,12-13,18-19,21-22H,5-8,11,14-17H2,1-4H3/b12-10-,13-9-,19-18+/t21-,22+/m0/s1.
What are the key properties of methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate?
methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate has a molecular weight of 406.56 g/mol, XLogP of 5.45, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-oxodeca-5,9-dienoate is sourced from PubChem (CID 11112290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).