[(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate

C30H47BrO3 — CID 123159623

About [(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate

[(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate (PubChem CID 123159623) has the molecular formula C30H47BrO3 and a molecular weight of 535.61 g/mol. Its IUPAC name is [(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate.

Molecular Properties

• Compound Name: [(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate
• PubChem CID: 123159623
• Molecular Formula: C30H47BrO3
• Molecular Weight: 535.61 g/mol
• Exact Mass: 534.27
• IUPAC Name: [(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate
• SMILES: C=CC1CCC(OC(=O)CBr)C/C1=C\C=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O
• InChI: InChI=1S/C30H47BrO3/c1-6-22-13-14-25(34-28(32)20-31)19-24(22)12-11-23-10-8-18-30(5)26(15-16-27(23)30)21(2)9-7-17-29(3,4)33/h6,11-12,21-22,25-27,33H,1,7-10,13-20H2,2-5H3/b23-11?,24-12+
• InChIKey: CILMGXYRDBQJNI-GMURABKZSA-N
• XLogP: 7.93
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate?

The IUPAC name of [(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate (CID 123159623) is [(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate.

What is the SMILES notation for [(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate?

The canonical SMILES for [(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate is C=CC1CCC(OC(=O)CBr)C/C1=C\C=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O.

What is the InChIKey of [(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate?

The InChIKey is CILMGXYRDBQJNI-GMURABKZSA-N. The full InChI is InChI=1S/C30H47BrO3/c1-6-22-13-14-25(34-28(32)20-31)19-24(22)12-11-23-10-8-18-30(5)26(15-16-27(23)30)21(2)9-7-17-29(3,4)33/h6,11-12,21-22,25-27,33H,1,7-10,13-20H2,2-5H3/b23-11?,24-12+.

What are the key properties of [(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate?

[(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate has a molecular weight of 535.61 g/mol, XLogP of 7.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3E)-4-ethenyl-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] 2-bromoacetate is sourced from PubChem (CID 123159623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).