methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate

C21H31ClO3 — CID 22832800

About methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate

methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate (PubChem CID 22832800) has the molecular formula C21H31ClO3 and a molecular weight of 366.93 g/mol. Its IUPAC name is methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate.

Molecular Properties

• Compound Name: methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate
• PubChem CID: 22832800
• Molecular Formula: C21H31ClO3
• Molecular Weight: 366.93 g/mol
• Exact Mass: 366.20
• IUPAC Name: methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate
• SMILES: CC[C@H](Cl)[C@@H]1C[C@@H]2O[C@@H]2[C@H]1/C=C\C/C=C\C/C=C\CCCC(=O)OC
• InChI: InChI=1S/C21H31ClO3/c1-3-18(22)17-15-19-21(25-19)16(17)13-11-9-7-5-4-6-8-10-12-14-20(23)24-2/h5-8,11,13,16-19,21H,3-4,9-10,12,14-15H2,1-2H3/b7-5-,8-6-,13-11-/t16-,17+,18-,19-,21+/m0/s1
• InChIKey: RQOGDHBYTJYMHH-CYPATCKXSA-N
• XLogP: 5.20
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.93
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate?

The IUPAC name of methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate (CID 22832800) is methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate.

What is the SMILES notation for methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate?

The canonical SMILES for methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate is CC[C@H](Cl)[C@@H]1C[C@@H]2O[C@@H]2[C@H]1/C=C\C/C=C\C/C=C\CCCC(=O)OC.

What is the InChIKey of methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate?

The InChIKey is RQOGDHBYTJYMHH-CYPATCKXSA-N. The full InChI is InChI=1S/C21H31ClO3/c1-3-18(22)17-15-19-21(25-19)16(17)13-11-9-7-5-4-6-8-10-12-14-20(23)24-2/h5-8,11,13,16-19,21H,3-4,9-10,12,14-15H2,1-2H3/b7-5-,8-6-,13-11-/t16-,17+,18-,19-,21+/m0/s1.

What are the key properties of methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate?

methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate has a molecular weight of 366.93 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate is sourced from PubChem (CID 22832800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).