ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate

C21H33ClO3 — CID 123183731

About ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate

ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate (PubChem CID 123183731) has the molecular formula C21H33ClO3 and a molecular weight of 368.95 g/mol. Its IUPAC name is ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate.

Molecular Properties

• Compound Name: ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate
• PubChem CID: 123183731
• Molecular Formula: C21H33ClO3
• Molecular Weight: 368.95 g/mol
• Exact Mass: 368.21
• IUPAC Name: ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate
• SMILES: CC=C(C)C(=C(C)C(C)=CC=C(C)Cl)C(OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C21H33ClO3/c1-10-14(3)18(17(6)15(4)12-13-16(5)22)19(20(23)24-11-2)25-21(7,8)9/h10,12-13,19H,11H2,1-9H3
• InChIKey: SUNGXJAARUNWOC-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.95
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate?

The IUPAC name of ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate (CID 123183731) is ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate.

What is the SMILES notation for ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate?

The canonical SMILES for ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate is CC=C(C)C(=C(C)C(C)=CC=C(C)Cl)C(OC(C)(C)C)C(=O)OCC.

What is the InChIKey of ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate?

The InChIKey is SUNGXJAARUNWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClO3/c1-10-14(3)18(17(6)15(4)12-13-16(5)22)19(20(23)24-11-2)25-21(7,8)9/h10,12-13,19H,11H2,1-9H3.

What are the key properties of ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate?

ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate has a molecular weight of 368.95 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate is sourced from PubChem (CID 123183731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).