acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride

C37H68ClNO4 — CID 158054179

About acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride

acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride (PubChem CID 158054179) has the molecular formula C37H68ClNO4 and a molecular weight of 626.41 g/mol. Its IUPAC name is acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride.

Molecular Properties

• Compound Name: acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride
• PubChem CID: 158054179
• Molecular Formula: C37H68ClNO4
• Molecular Weight: 626.41 g/mol
• Exact Mass: 625.48
• IUPAC Name: acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride
• SMILES: C.C=C(C)C(=O)Cl.C=C(C)C(=O)OC(C)(C)C1CCC(C(C)(C)C)CC1.CC#N.CC(C)(C)C1CCC(C(C)(C)O)CC1
• InChI: InChI=1S/C17H30O2.C13H26O.C4H5ClO.C2H3N.CH4/c1-12(2)15(18)19-17(6,7)14-10-8-13(9-11-14)16(3,4)5;1-12(2,3)10-6-8-11(9-7-10)13(4,5)14;1-3(2)4(5)6;1-2-3;/h13-14H,1,8-11H2,2-7H3;10-11,14H,6-9H2,1-5H3;1H2,2H3;1H3;1H4
• InChIKey: FJVNLWWZRNSGQU-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 87.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.41
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride?

The IUPAC name of acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride (CID 158054179) is acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride.

What is the SMILES notation for acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride?

The canonical SMILES for acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride is C.C=C(C)C(=O)Cl.C=C(C)C(=O)OC(C)(C)C1CCC(C(C)(C)C)CC1.CC#N.CC(C)(C)C1CCC(C(C)(C)O)CC1.

What is the InChIKey of acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride?

The InChIKey is FJVNLWWZRNSGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2.C13H26O.C4H5ClO.C2H3N.CH4/c1-12(2)15(18)19-17(6,7)14-10-8-13(9-11-14)16(3,4)5;1-12(2,3)10-6-8-11(9-7-10)13(4,5)14;1-3(2)4(5)6;1-2-3;/h13-14H,1,8-11H2,2-7H3;10-11,14H,6-9H2,1-5H3;1H2,2H3;1H3;1H4.

What are the key properties of acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride?

acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride has a molecular weight of 626.41 g/mol, XLogP of 10.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2-(4-tert-butylcyclohexyl)propan-2-ol;2-(4-tert-butylcyclohexyl)propan-2-yl 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride is sourced from PubChem (CID 158054179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).