(3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane

C27H45Cl — CID 143719464

About (3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane

(3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane (PubChem CID 143719464) has the molecular formula C27H45Cl and a molecular weight of 405.11 g/mol. Its IUPAC name is (3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane.

Molecular Properties

• Compound Name: (3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane
• PubChem CID: 143719464
• Molecular Formula: C27H45Cl
• Molecular Weight: 405.11 g/mol
• Exact Mass: 404.32
• IUPAC Name: (3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane
• SMILES: C/C=C1\C(C)C/C(=C/C=C2\CCCC3(C)C(C(C)CCl)CC[C@@H]23)C[C@H]1C.CC
• InChI: InChI=1S/C25H39Cl.C2H6/c1-6-22-17(2)14-20(15-18(22)3)9-10-21-8-7-13-25(5)23(19(4)16-26)11-12-24(21)25;1-2/h6,9-10,17-19,23-24H,7-8,11-16H2,1-5H3;1-2H3/b20-9-,21-10+,22-6+;/t17?,18-,19?,23?,24+,25?;/m1./s1
• InChIKey: PIYNIBXQWFRXDA-BIAAEWOJSA-N
• XLogP: 8.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.11
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 (3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane?

The IUPAC name of (3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane (CID 143719464) is (3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane.

What is the SMILES notation for (3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane?

The canonical SMILES for (3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane is C/C=C1\C(C)C/C(=C/C=C2\CCCC3(C)C(C(C)CCl)CC[C@@H]23)C[C@H]1C.CC.

What is the InChIKey of (3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane?

The InChIKey is PIYNIBXQWFRXDA-BIAAEWOJSA-N. The full InChI is InChI=1S/C25H39Cl.C2H6/c1-6-22-17(2)14-20(15-18(22)3)9-10-21-8-7-13-25(5)23(19(4)16-26)11-12-24(21)25;1-2/h6,9-10,17-19,23-24H,7-8,11-16H2,1-5H3;1-2H3/b20-9-,21-10+,22-6+;/t17?,18-,19?,23?,24+,25?;/m1./s1.

What are the key properties of (3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane?

(3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane has a molecular weight of 405.11 g/mol, XLogP of 8.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4E)-1-(1-chloropropan-2-yl)-4-[2-[(3R)-4-ethylidene-3,5-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;ethane is sourced from PubChem (CID 143719464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).