(1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate

C30H52O2 — CID 123228434

About (1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate

(1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate (PubChem CID 123228434) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate.

Molecular Properties

• Compound Name: (1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate
• PubChem CID: 123228434
• Molecular Formula: C30H52O2
• Molecular Weight: 444.74 g/mol
• Exact Mass: 444.40
• IUPAC Name: (1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate
• SMILES: CC=CC=C(C=CCC(CC(C)(C)CC)C(C)(CC)CC)C(=O)OC1(CC)CCCCC1
• InChI: InChI=1S/C30H52O2/c1-9-14-19-25(27(31)32-30(13-5)22-16-15-17-23-30)20-18-21-26(24-28(6,7)10-2)29(8,11-3)12-4/h9,14,18-20,26H,10-13,15-17,21-24H2,1-8H3
• InChIKey: HEBKQLXEIDLWDE-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.74
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate?

The IUPAC name of (1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate (CID 123228434) is (1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate.

What is the SMILES notation for (1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate?

The canonical SMILES for (1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate is CC=CC=C(C=CCC(CC(C)(C)CC)C(C)(CC)CC)C(=O)OC1(CC)CCCCC1.

What is the InChIKey of (1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate?

The InChIKey is HEBKQLXEIDLWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O2/c1-9-14-19-25(27(31)32-30(13-5)22-16-15-17-23-30)20-18-21-26(24-28(6,7)10-2)29(8,11-3)12-4/h9,14,18-20,26H,10-13,15-17,21-24H2,1-8H3.

What are the key properties of (1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate?

(1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate has a molecular weight of 444.74 g/mol, XLogP of 9.36, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate is sourced from PubChem (CID 123228434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).